3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
5.0755 1.1349 0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 0.1466 0.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6632 0.5861 0.1484 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9835 -0.6934 -0.3791 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5147 -0.7790 0.0354 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2471 0.4367 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0938 0.3381 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9539 1.7948 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -1.8037 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4387 1.7769 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3362 -1.1583 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1542 -2.0719 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 0.7327 1.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 0.3644 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5685 -2.1586 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -0.8745 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5568 1.5063 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -0.9306 0.2687 C 1 0 0 0 0 0 0 0 0 0 0 0
-3.9308 1.4349 -0.1119 C 1 0 0 0 0 0 0 0 0 0 0 0
-4.5207 0.2175 0.2026 C 1 0 0 0 0 0 0 0 0 0 0 0
2.0035 -0.6725 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4401 -0.7490 1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1790 0.3554 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1525 0.5249 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1040 1.7967 -1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3860 2.7318 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7635 -2.1257 1.0691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -2.6854 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2500 2.0038 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 2.6023 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9233 -1.3203 0.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9002 -1.6067 -0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4107 -2.9528 -0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1880 -2.1007 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1698 1.6590 1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6572 0.7736 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -0.0909 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5118 -2.4282 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 -2.9659 -0.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9434 0.8500 -0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1426 2.4757 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1978 -1.8860 0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5338 2.3366 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0950 -0.7750 0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 40 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
M ISO 3 18 13 19 13 20 13
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
4.2 InChl
InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1/i3+1,10+1,12+1
4.3 InChlKey
VOXZDWNPVJITMN-CLMZCXLCSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=[13CH][13C](=[13CH]4)O
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
