3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
5.3533 -1.2999 -0.1056 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 2.9633 1.0358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5491 -1.7123 0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4028 -0.6855 -2.7715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0787 -0.6027 0.2097 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0422 0.6302 0.0002 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1859 -0.0843 1.0171 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5183 0.3195 -0.4687 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8125 -1.6811 1.0434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3239 1.7285 -0.8217 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 1.0875 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 -0.8405 0.3952 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1774 -2.0529 0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0445 2.2138 -0.1297 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1728 -1.2128 1.4036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 -1.2367 -1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1840 0.1570 0.6485 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5489 -0.6746 1.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6622 0.0125 -1.9745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 1.5784 -0.2111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1866 1.1605 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6536 -0.7421 -0.5076 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4038 0.9031 1.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3757 0.0710 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 1.0518 1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1812 0.3240 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9468 -1.3211 2.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2072 -2.5929 1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9855 2.5906 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0804 1.3636 -1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2788 -0.4691 1.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0832 -2.5406 -0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -2.8100 1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4817 2.9010 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2971 -1.9426 0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7660 -1.7706 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -2.1679 -0.9634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4423 -1.5078 -1.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -0.5763 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4321 -0.0513 2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1977 -1.5064 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 2.0376 -0.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7147 0.0491 -2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1330 0.7418 -2.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3114 -0.9845 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 2.4092 -0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3038 1.9247 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4581 1.3632 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 -1.2845 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1803 0.2128 1.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 1.5934 0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1125 1.5147 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6931 -1.9678 0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9505 3.7099 0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 1.0131 -1.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 0.2652 -1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8540 -2.2625 -0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8834 -0.1564 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 53 1 0 0 0 0
2 14 1 0 0 0 0
2 54 1 0 0 0 0
3 22 1 0 0 0 0
3 57 1 0 0 0 0
4 24 1 0 0 0 0
4 58 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 21 2 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
17 23 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 42 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,4aR,4bS,7S,9S,10aS)-7-[(1R)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
4.2 InChl
InChI=1S/C20H34O4/c1-18(2)15-9-14(22)12-10-19(3,17(24)11-21)7-5-13(12)20(15,4)8-6-16(18)23/h10,13-17,21-24H,5-9,11H2,1-4H3/t13-,14+,15-,16-,17+,19+,20+/m1/s1
4.3 InChlKey
BIPACBIPISLDRK-IFWNTPBBSA-N
4.4 Canonical SMILES
CC1(C(CCC2(C1CC(C3=CC(CCC32)(C)C(CO)O)O)C)O)C
4.5 lsomeric SMILES
C[C@@]1(CC[C@@H]2C(=C1)[C@H](C[C@H]3[C@]2(CC[C@H](C3(C)C)O)C)O)[C@H](CO)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
