SpectraBase Compound ID | 4OC1fA9jF4R |
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InChI | InChI=1S/C31H39N3O5/c1-34-11-7-17-12-24(38-4)28(35)27-26(17)21(34)15-30(27)8-9-31(25(16-30)39-5)29-18(6-10-32-31)19-13-22(36-2)23(37-3)14-20(19)33-29/h12-14,21,25,32-33,35H,6-11,15-16H2,1-5H3/t21-,25?,30+,31+/m0/s1 |
InChIKey | ZEQJFLRBPFWVDX-YBJLYEFRSA-N |
Mol Weight | 533.7 g/mol |
Molecular Formula | C31H39N3O5 |
Exact Mass | 533.288971 g/mol |
SpectraBase Spectrum ID | ITAKe45aohe |
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Name | Roehybridine |
Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
Formula | C31H39N3O5 |
InChI | InChI=1S/C31H39N3O5/c1-34-11-7-17-12-24(38-4)28(35)27-26(17)21(34)15-30(27)8-9-31(25(16-30)39-5)29-18(6-10-32-31)19-13-22(36-2)23(37-3)14-20(19)33-29/h12-14,21,25,32-33,35H,6-11,15-16H2,1-5H3/t21-,25?,30+,31+/m0/s1 |
InChIKey | ZEQJFLRBPFWVDX-YBJLYEFRSA-N |
Molecular Weight | 533.669 g/mol |
SMILES | Oc1c(cc2c3c1[C@@]1(CC([C@@]4(c5[nH]c6cc(c(cc6c5CCN4)OC)OC)CC1)OC)C[C@@]3(N(CC2)C)[H])OC |
SPLASH | splash10-052f-0090010000-68f471b41541a5a61694 |
Source of Spectrum | X2-53-683-1 |
Wiley ID | 1603565 |