Supporting information for J. Org. Chem., 1989, 54(19), , DOI: /jo00280a008
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1 Supporting information for J. Org. Chem., 1989, 54(19), , DOI: /jo00280a008 Terms & Conditions Electronic Supporting Information files are available without a subscription to ACS Web Editions. The American Chemical Society holds a copyright ownership interest in any copyrightable Supporting Information. Files available from the ACS website may be downloaded for personal use only. Users are not otherwise permitted to reproduce, republish, redistribute, or sell any Supporting Information from the ACS website, either in whole or in part, in either machinereadable form or any other form without permission from the American Chemical Society. For permission to reproduce, republish and redistribute this material, requesters must process their own requests via the RightsLink permission system. Information about how to use the RightsLink permission system can be found at Copyright 1989 American Chemical Society
2 10,13Cyclotrichothecene Rearrangement Mechanism of the Trichothecene Bruce B. Jarvis, M. Estela Alvarez, G. Wang, and Herman L. Ammon Supplementary Data 8.15Ether ii; mp C; 1HNMR (CDCl3)???0.87 (s, 3H, H14), 1.73 (dd, J 10.4 and 5.0 Hz, 1H, H7a), 1.78 (d, J 1.4 Hz, 3H, H16), 1.85 (d, J 10.4 Hz, 1H, H7B), 1.97 (ddd, J 3.3, 5.5, and 15.9 Hz, 1H, H3B), 2.68 (dd, J 8.0 and 15.9 Hz, 1H, H3a), 2.72 and 3.01 (AB, J 4.0 Hz, 1H each, H13), 3.25 (dd, J 1.2 and 8.8 Hz, 1H, H15B), 3.82 (d, J 4.0 Hz, 1H, H11), 3.85 (d, J 8.8 Hz, 1H, H15A), 3.89 (d, J 5.5 Hz, 1H, H2), 4.01 (dd, J 3.3 and 8.0 Hz, 1H, H4), 4.16 (dd, J 1.2 and 5.0 Hz, 1H, H8), 5.3 (dq, J 1.4 and 4.0 Hz, 1H, H10); 13CNMR (CDCl3)??? 6.0 (C14), 21.1 (C16), 32.2 (C7), 40.3 (C3), 46.1 (), 47.0 (C13), 51.0 (), 66.6 (), 68.5 (C15), 72.7 (), 75.2 (), 77.4 (C8), 79.5(), (), and (); HRMS (EI, 70 ev), calcd for C15H20O , found Anal, calcd. for C15H20O4: C, 68.16; H, Found: C, 68.29, H, Ether 2: glassy solid; 1HNMR (CDCl3) (s, 3H, H14), 1.55 (m, 3H, H3a and H7), 1.69 (s, 3H, H16), 2.11 (ddd, J 4.8, 7.3, and 10.3 Hz, 1H, H3B), 2.79 and 2.97 (AB, J 4.0 Hz, 1H each, H13), 3.67 (s, 2H, H15), 3.71 (dd, J 1.5 and 4.8 Hz, 1H, H2), 4.16 (d, J 4.3 Hz, 1H, H11), 4.38 (ddd, J 1.5, 3.6, and 7.3 Hz, 1H, H4), and 5.38 (d, J 4.3 Hz, 1H, H10); 13CNMR (CDCl3) (C14), 22.1 (C7), 23.3 (C16), 28.0 (C8), 37.3 (C3), 47.5 (C13), 50.9 (), 52.2 (), 65.6 (), 72.2 (), 78.4 (C15), 79.9 (), 87.9 (), (), and (); HRMS (CI, NH3), calcd for C15H20O3+H , found Anal, calcd. for C15H20O3: C, 72.55; H, Found: C, 72.70; H, 8.15.
3 4Verrucarol Tosylate: mp C; 1HNMR (CDCl3)??? 0.93 (s, 3H, H14), (m, 5H, H3B, H7,H8), 1.68 (s, 3H, H16), 2.23 (dd, J 15.6 and 7.8 Hz, 1H, H3a), 2.42 (s, 3H, ArCH3), 2.77 and 3.07 (AB, J 4 Hz, 2H, C13), (m, 4H, H2, H11,H15), 5.41 (d, J 5.5 Hz, H10), 5.86 (dd, J 3.5 and 8.0 Hz, H4), and 7.5 (AA'BB', 4H, phenyl); 13CNMR (CDCl3), 7.31 (C14), 21.3 (C7), 21.6 (ArCH3), 23.1 (C16), 28.0 (C8), 36.7 (C3), 44.2 (), 48.0 (C13), 49.2 (), 63.7 (), 65.1 (C15), 66.5 (), 78.8 (), 82.9 (), (), 127.8, 129.8, 134.5, (phenyl), and (); MS (C1, CH4), 421 (M++1). Anal. calcd. for 2H28O6S: C, 62.84; H, Found: C, 63.01; H, Cyclotrichothecene 3a: mp C; 1HNMR??? 1.20 (s, 3H, H14), 1.37 (dd, J 4.9 und 13.6 Hz, 1H, H13B), 1.53 (s, 3H, H16), 1.54 (m, 3H, H7 und H13A), 1.80 (dd, J 1.6 und 11.6 Hz, 1 H, H3a), (m, 2H, H10 and H3B), 3.65 (d, J 3.6 Hz, 1H, H11), 3.73 and 4.03 (AB, J 9.3 Hz, 1H each, H15), 3.87 (dd, J 1.6 and 4.5 Hz, 1 H, H2), 4.40 (d, J 8.0 Hz, 1H, H4); 13CNMR (CDCl3) (C14), 20.9 (C16), 26.3 (C7), 28.3 (C3), 29.6 (C8), 38.9 (C13), 42.8 (), 48.5 (), 49.9 (), 70.9 (), 77.6 (), 78.5 (C15), 78.9 (), 79.3 (), 81.7 (); HRMS (EI, 70 ev) calcd for C15H22O , found Anal, calcd. for C15H12O4: C, 67.65; H, Found: C, 67.80; H, Xray data for 3a: Crystals from dichloromethane; EnrafNonius CAD4 diffractometer, MoKa radiation (graphite monochromator,??? A, orthorhombic, P212121,Z 4; a (7), b (2), c (1), 1436 data measured to??? 25, 1373 unique data, 950I > 3???(I); calculations with TEXSAN system (TEXRAY Structure Analysis, version 2.0, Molecular Structure Corp., 3200 A Research Forest Drive, The Woodlands, TX 77381); structure solved with direct methods link MITHRIL; fullmatrix
4 leastsquares refinement, anisotropic temperature factors for C and O, isotropic terms for H; final R, wtd R 0.032, See attached Tables. Cyclotrichothecene 3b: Glassy solid; 1HNMR (CDCl3)??? 1.07 (s, 3H, H14), 1.20 (s, 3H, H16), (m, 4H, H13 and H7), 1.78 (dd, J 1.6 and 11.6 Hz, 1H, H3a), 2.24 (ddd, J 4.5, 8.0, and 11.6 Hz, 1H, H3B), 2.40 (m, 1H, H10), 3.12 (s, 3H, OCH3), 3.53 (d, J 3.6 Hz, 1H, H11), 3.68 and 3.98 (AB, J 8.9 Hz, 1H each, H15), 3.88 (dd, J 1.6 and 4.5 Hz, 1H, H2), 4.38 (d, J 8.0 Hz 1H, H4); HRMS (FAB, 1:1 glycerol: DMSO) calcd for C16H24O4+H C16H24O4: C, 68.54; H, Found C, 68.72; H, , found Anal, calcd. for Ether i: Glassy solid; 1HNMR (CDCl3)??? 1.16 (s, 3H, H14), 1.23 (m, 2H, H7), 1.55 (s, 3H, H16), 1.87 (ddd, J 8.4,11.0 and 13.8 Hz, 1H, H3B), 2.21 (ddd, J 1.8, 5.5, and 13.8 Hz, 1H, H3a), 3.32 (s, 3H, OCH3), 3.34 and 3.84 (AB, J 8.9 Hz, 1H each, H15), 3.65 and 3.73 (AB after D2O exchange, J 7.0 Hz, 1H each, H13), 3.96 (dd, J 5.5 and 11.0 Hz, H2), (m, 2H, H4 and H11), 5.27 (d, J 5.0 Hz, 1H, H10); HRMS (FAB, 1:1 glycerol: DMSO) calcd for C16H24O4+H , found Anal, calcd. for C16H24O4: C, 68.54; H Found C, 68.66; H, 8.73.
5 Xray data for 3a: Crystals from dichloromethane; EnrafNonius CAD4 diffractometer, MoKa radiation, graphite monochromator,??? 0,71069 A; orthorhombic, P212121; C19H30O3, MW 306.4, Z 4, PXray (7), g cm3; a b (2), c (1) A; 1436 data measured to???max of 25, 1373 unique data, 950 I??? 3???(I); crystallographic calculations with TEXSAN system (TEXRAY Structure Analysis, version 2.0, Molecular Structure Corp., 3200 Research Forest Drive, The Woodlnads, TX 77381); structure solved with MITHRIL (G. J. Gilmore, MITHRIL, A Computer Program for the Automatic Solution of Crystal Structures from Xray Data, Univ. of Glasgow, Scotland, 1983) direct methods link; fullmatrix leastsquares refinement with anisotropic temperature factors for C and O, isotropic terms for H; final R, wtd R 0.032, 0.033; final difference map peaks from e A3. See attached tables. Intramolecular Distances (A) for 3a atom atom distance atom atom distance O2 O2 O4 O7 O8 O8 C3 C15 C3 C (4) 1.452(4) 1.441(4) 1.420(4) 1.418(5) 1.438(5) 1.511(6) 1.533(5) 1.517(6) 1.541(5) 1.530(5) 1.533(5) C7 C8 C15 C7 C8 C16 C13 C (4) 1.532(5) 1.537(5) 1.539(5) 1.513(6) 1.518(5) 1.523(6) 1.530(5) 1.521(5) 1.537(5) 1.517(5)
6 Intramolecular Bond Angles (A) for 3a atom atom atom angle atom atom atom angle Cll ,8(3) C7 C (3 C (3) 04 C (3 02 C (3) 04 C ( (3) 04 CIO 104.3(3 C (3) C8 C (3 C (3) C8 CIO 109.7(3 08 C (4) C16 CIO 112.1( (3) Cll CIO 110.7(3 C (3) Cll C (3 C (3) CIO C (3 C (3) 02 Cll CIO 109.4(3 C (3) 02 Cll 111.8( (3) Cll 110.6( (3) 07 C ( (3) (3 Cll C (3) (3 Cll C (3) C (3 Cll 107.3(3) C (3 C15 C (3) 100.3(3 C (3) C13 CIO 110.3(3 C (3) 08 C (3 C8 C (3)
7 Table 1. Atom O2 O4 O7 O8 C3 C7 C8 C13 C14 C15 C16 H04 H07 H2A H3A H3B H4B H7A H7B H8A H8B H10 H11 H13A H13B H14A H14B H14C H15A H15B H16A H16B H16C Fractional coordinates and estimated standard deviations (in parentheses) for 3a X Y Z (4) (2) ( (4) (2) ( (4) (2) ( (4) (2) ( (6) (3) ( (8) (4) ( (7) (4) ( (5) (3) ( (5) (3) ( (6) (4) ( (6) (4) ( (5) (3) (? (6) (3) ( (5) (3) ( (5) (3) ( (6) (3) ( (6) (3) ( (7) (4) ( (8) (4) ( (5) (3) (2) (6) (4) (3) (5) (3) (2) (5) (3) (2) (6) (3) (2) (5) (3) (2) (5) (3) (2) (5) (3) (2) (5) (3) (2) (5) (3) (2) (5) (3) (2) (4) (3) (2) (5) (2) (2) (6) (3) (2) (5) (3) (2) (6) (3) (2) (5) (3) (2) (5) (3) (2) (6) (3) (3) (7) (4) (3) (6) (3) (3) (6) (3) (3)
8 Table 2. U values (Ang**2) and estimated standard deviations (in parentheses) for 3a ATOM U or U11 U22 U33 U12 U13 U23 O2 O4 O7 O8 C3 C7 C8 C13 C14 C15 C16 H04 H07 H2A H3A H3B H4B H7A H7B H8A H8B H10 H11 H13A H13B H14A H14B H14C H15A H15B 0.055(2) 0.063(2) 0.052(2) 0.070(2) 0.045(2) 0.077(4) 0.054(3) 0.034(2) 0.030(2) 0.031(2) 0.048(3) 0.043(2) 0.025(2) 0.035(2) 0.033(2) 0.026(2) 0.036(2) 0.049(3) 0.069(4) 0.06(2) 0.02(1) 0.020(8) 0.05(1) 0.05(1) 0.06(1) (1) 0.028( (1) (1) ( (1) 0.022( (1) (1) ( (2) 0.041( (2) (2) ( (2) 0.036( (2) (2) ( (2) 0.029( (2) (2) ( (3) 0.025( (3) (2) ( (2) 0.028( (2) (2) ( (2) 0.025( (2) (2) ( (2) ( (2) (2) ( (3) 0.036( (2) (2) ( (2) ( (2) (2) ( (2) 0.026( (2) (2) ( (2) 0.032( (2) (2) ( (2) 0.023( (2) (2) ( (2) 0.026( (2) (2) ( (2) 0.036( (2) (2) ( (2) 0.046( (2) (2) ( (3) 0.040( (2) (2) ( (3) 0.037( (3) (2) (2 H16A H16B H16C 0.07(2) 0.05(1) 0.05(1)
J. Am. Chem. Soc., 1996, 118(13), , DOI: /ja
J. Am. Chem. Soc., 996, 8(3), 3225-3232, DOI:0.02/ja9539756 Terms & Conditions Electronic Supporting Information files are available without a subscription to ACS Web Editions. The American Chemical Society
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