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
5.0614 1.1501 0.2674 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8575 0.1485 0.4388 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6643 0.5840 0.1481 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9839 -0.6954 -0.3789 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5151 -0.7803 0.0353 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2462 0.4358 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0948 0.3353 -0.3668 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9555 1.7926 -0.4751 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9440 -1.8059 0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 1.7758 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 -1.1612 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1545 -2.0728 -0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6653 0.7312 1.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 0.3642 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -2.1589 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3535 -0.8743 0.0218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5552 1.5065 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7366 -0.9297 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9294 1.4358 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5198 0.2188 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0040 -0.6750 -1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4403 -0.7504 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1782 0.3544 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1534 0.5204 -1.4468 H 1 0 0 0 0 0 0 0 0 0 0 0
2.1053 1.7938 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3881 2.7297 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -2.6878 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7631 -2.1275 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2521 2.0029 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0007 2.6014 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9008 -1.6102 -0.9125 H 1 0 0 0 0 0 0 0 0 0 0 0
4.9233 -1.3215 0.8238 H 1 0 0 0 0 0 0 0 0 0 0 0
0.4101 -2.9540 -0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1885 -2.1013 -1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 1.6589 1.9896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6576 0.7696 2.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1880 -0.0912 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5119 -2.4285 1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1033 -2.9658 -0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9356 0.8680 -0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1405 2.4755 -0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 -1.8813 0.5136 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5261 2.3415 -0.1803 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2408 1.0379 0.3488 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 5 24 2 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)-2,4,16,16,17-pentadeuterio-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[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,17D
4.3 InChlKey
VOXZDWNPVJITMN-MOKSCAJFSA-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@]4([2H])O)([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
