3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
0.4856 -0.4735 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8386 -1.1183 -0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 0.0174 -1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2620 -0.4712 0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6016 0.8112 0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9479 0.7018 -0.3112 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7472 -0.5275 0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6754 -0.3996 0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5509 -1.7643 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9659 -1.7807 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1441 2.1071 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9522 1.8473 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3177 0.9432 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5100 2.1783 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0325 -0.2597 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2145 1.2253 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6271 -1.5862 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1253 -0.5455 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -0.4561 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4489 -1.4155 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4754 1.0737 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1900 -0.1070 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8001 0.8537 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7291 0.5811 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6379 -1.9082 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0280 -2.6406 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8868 -1.8601 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4979 -2.6827 0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4461 2.9736 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2598 2.2037 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6294 2.7249 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1335 2.1671 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3898 2.2765 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 3.0909 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2436 1.3866 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 1.6023 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0805 -2.5330 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3498 -1.7162 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7415 0.3132 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -1.4391 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2541 -0.5581 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4787 -0.2402 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7992 0.2607 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 -1.4515 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0075 0.3032 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8288 -1.4484 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1805 -2.2286 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8906 2.0451 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 45 1 0 0 0 0
2 15 2 0 0 0 0
3 22 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 11 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 18 1 0 0 0 0
8 13 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 16 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 21 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8S,9R,10S,13S,14S)-9-hydroxy-10,13-dimethyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-dione
4.2 InChl
InChI=1S/C19H26O3/c1-17-9-10-19(22)15(14(17)5-6-16(17)21)4-3-12-11-13(20)7-8-18(12,19)2/h11,14-15,22H,3-10H2,1-2H3/t14-,15-,17-,18-,19+/m0/s1
4.3 InChlKey
SNMVJSSWZSJOGL-PLOWYNNNSA-N
4.4 Canonical SMILES
CC12CCC3(C(C1CCC2=O)CCC4=CC(=O)CCC43C)O
4.5 lsomeric SMILES
C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)CC[C@@]43C)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
