3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
4.7584 0.5677 0.7582 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9774 -0.9373 2.0572 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3542 1.1895 -1.3986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5199 -0.6811 -0.4423 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3213 0.1174 0.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1216 -1.0729 0.0449 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6812 0.2352 0.3817 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5528 1.4172 0.9138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 0.2578 -0.1251 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4860 -1.7853 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1043 1.1431 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1130 -0.1300 0.8769 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8853 -1.1410 -0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6267 -1.9356 -0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5220 -0.6504 1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0631 -2.2419 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7673 -0.9518 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9997 1.0634 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6827 1.2927 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 1.8019 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8171 -0.5334 -0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 0.8407 -0.7806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 2.1342 -2.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3683 -0.0477 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2134 -1.6823 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7820 0.8075 -0.5535 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5005 2.0569 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0722 2.0007 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2803 -2.1366 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4223 -2.6519 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1086 0.7126 2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3964 2.1140 1.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5431 -1.7798 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3433 -1.0780 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0960 -2.8822 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6412 -1.4186 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0857 -1.5795 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0751 -0.0330 2.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5805 -0.9219 2.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -2.9040 0.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5726 -2.7851 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4698 1.7579 1.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8352 0.6896 1.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9637 -0.2171 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7873 2.2692 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2521 2.5858 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7097 -0.3628 2.7938 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2504 -1.1372 -1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6704 2.8808 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 44 1 0 0 0 0
2 12 1 0 0 0 0
2 47 1 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 13 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 17 1 0 0 0 0
12 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 3 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9S,10S,13S,14S,17R)-17-ethynyl-10,17-dihydroxy-13-methyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
4.2 InChl
InChI=1S/C20H26O3/c1-3-19(22)10-8-16-15-5-4-13-12-14(21)6-11-20(13,23)17(15)7-9-18(16,19)2/h1,12,15-17,22-23H,4-11H2,2H3/t15-,16-,17-,18-,19-,20+/m0/s1
4.3 InChlKey
GYRPICHNIDQFOD-RPZLJYRGSA-N
4.4 Canonical SMILES
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC(=O)CCC34O
4.5 lsomeric SMILES
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@]34O
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
