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
5.0757 1.1349 0.2672 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8583 0.1463 0.4386 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
1.9834 -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
-0.2472 0.4368 -0.5743 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0938 0.3381 -0.3669 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
2.9439 -1.8037 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4386 1.7770 -0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3361 -1.1584 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1543 -2.0719 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6647 0.7323 1.6915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7405 0.3645 -0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5684 -2.1585 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3540 -0.8745 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5567 1.5064 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -0.9306 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9308 1.4350 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5207 0.2176 0.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0034 -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
-0.1791 0.3556 -1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1524 0.5250 -1.4467 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
2.3861 2.7318 -0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8554 -2.6855 -0.6052 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
0.2502 2.0038 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 2.6024 -0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9001 -1.6067 -0.9143 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9234 -1.3204 0.8223 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4107 -2.9528 -0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1881 -2.1005 -1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1855 -0.0914 2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6573 0.7733 2.1139 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1699 1.6586 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5117 -2.4281 1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1026 -2.9658 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9435 0.8499 -0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1425 2.4758 -0.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1979 -1.8859 0.5122 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5338 2.3367 -0.1779 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.0949 -0.7754 0.6399 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 4 31 2 32 2 42 2 43 2
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-2,4,16,16-tetradeuterio-13-methyl-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[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/i3D,7D2,10D
4.3 InChlKey
VOXZDWNPVJITMN-GKCQEISNSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
4.5 lsomeric SMILES
[2H]C1=CC2=C(CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC([C@@H]4O)([2H])[2H])C)C(=C1O)[2H]
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
