3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
-5.1965 -0.3562 1.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4977 -0.2066 -0.7164 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 -0.3670 0.1648 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0238 0.9560 -0.2338 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4215 0.9490 0.3954 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2848 -0.2453 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1774 -0.4180 -0.3981 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9192 0.8552 0.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1466 -1.6216 -0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 -1.5341 0.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7808 2.1906 0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5915 0.0858 0.6870 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3358 2.1506 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2223 2.1525 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9326 -1.6609 0.1522 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7334 1.6163 0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 0.8733 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5268 -0.2899 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1700 -0.4966 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 -1.6647 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1333 -0.3782 0.2525 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8042 -0.6457 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1322 -1.9446 0.8855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7986 -0.3515 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 1.0061 -1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2745 0.8688 1.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8757 0.8323 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1811 -1.7959 -1.2348 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3180 -2.5106 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5509 -1.5800 1.4825 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1433 -2.4168 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3009 3.1025 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7863 2.2649 1.2929 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4768 -0.1324 1.7580 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0584 2.9977 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 2.4945 -0.8576 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7595 3.0158 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 2.2665 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4972 -2.5842 -0.2480 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8120 -1.7090 1.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4568 1.9288 -0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 2.0468 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 1.7572 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5395 0.9700 -1.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0755 0.5842 -1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5975 -0.3401 -2.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1089 -1.1773 -1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7411 -1.4426 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 0.3092 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 -0.4405 -2.3719 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 -1.8164 -1.2526 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8900 -2.5258 0.3245 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1652 -0.3746 -0.1158 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3496 -2.6803 0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2422 -1.7783 1.9600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0786 -2.3322 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7007 -1.1374 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 57 1 0 0 0 0
2 22 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 26 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 34 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 21 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 21 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 23 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
M ISO 4 39 2 51 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-1,2,2,3-tetradeuterio-3-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
4.2 InChl
InChI=1S/C21H34O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h14-19,23H,4-12H2,1-3H3/t14-,15+,16-,17+,18-,19-,20-,21+/m0/s1/i8D2,10D,15D/t10?,14-,15+,16-,17+,18-,19-,20-,21+
4.3 InChlKey
AURFZBICLPNKBZ-AGXWJZRASA-N
4.4 Canonical SMILES
CC(=O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
[2H]C1[C@]2([C@@H](CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C)C[C@](C1([2H])[2H])([2H])O)C
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
