3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
5.2029 1.0318 -0.1201 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7017 0.0225 0.4510 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8082 0.4434 -0.0946 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1269 -0.9065 -0.3964 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6679 -0.9308 0.0586 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1157 0.1695 -0.7196 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2294 0.1223 -0.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0769 1.5345 -0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1043 -1.9323 0.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5682 1.5557 -0.5736 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4887 -1.3097 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8409 0.8341 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0013 -2.2846 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6015 0.1412 -0.3716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4024 -2.2858 0.4183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1995 -1.0384 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5322 2.1616 1.5920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4277 1.2520 -0.6178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 -1.0597 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7959 1.2141 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3699 0.0602 0.1773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4544 1.2050 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1234 -1.0627 -1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 -0.7293 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0706 -0.0852 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2637 0.1338 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1806 1.3155 -1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4867 2.5397 -0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0091 -2.9051 -0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9478 -2.0884 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3984 1.9524 0.4344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 2.2734 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0956 -1.3197 0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0394 -1.8818 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 0.0773 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8274 0.9164 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5769 -3.1005 0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0585 -2.4873 -1.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 -2.3828 1.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 -3.1668 0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5348 2.0100 2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6380 2.8175 0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9949 2.7387 2.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0724 0.7058 -0.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0252 2.1687 -1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 -1.9624 0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3516 2.1202 -0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1193 2.0441 0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4929 0.9972 0.4606 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4514 1.4500 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 44 1 0 0 0 0
2 21 1 0 0 0 0
2 22 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 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 10 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 26 1 0 0 0 0
8 10 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 20 2 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(8R,9S,13S,14S,17S)-13-ethyl-3-methoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
4.2 InChl
InChI=1S/C20H28O2/c1-3-20-11-10-16-15-7-5-14(22-2)12-13(15)4-6-17(16)18(20)8-9-19(20)21/h5,7,12,16-19,21H,3-4,6,8-11H2,1-2H3/t16-,17-,18+,19+,20+/m1/s1
4.3 InChlKey
CNPGMVAEOUQDBN-SLHNCBLASA-N
4.4 Canonical SMILES
CCC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)OC
4.5 lsomeric SMILES
CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC
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
