3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
2.9947 1.7368 -1.2588 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9926 -0.5153 0.4950 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4006 -1.3438 -0.9727 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0237 -2.2337 1.1261 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8901 0.6926 0.9247 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6813 0.8052 0.7015 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1738 0.2134 -0.6453 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6815 1.2433 -0.3333 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7190 0.3962 -0.8588 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5911 0.0486 0.3818 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3674 0.7990 -1.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1306 0.6023 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4973 0.1641 1.8417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3078 -0.7878 1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9799 0.4786 1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2137 0.9508 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 -0.5890 -1.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2499 1.5200 2.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6070 -0.4865 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -0.9833 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5517 2.7866 -0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7173 -1.4631 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4412 -1.9124 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0255 0.6154 0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8028 -0.0657 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8176 -2.6723 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9304 1.8757 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9663 -0.8639 -0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6580 0.3144 -2.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 1.8647 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6501 1.0187 -2.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3209 -0.4738 -1.6582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3645 -0.9237 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 0.5325 2.8166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8361 -1.1531 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 -1.4434 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 1.5610 1.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5103 0.0004 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6645 1.6322 0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 1.2237 -1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2037 -0.2370 -2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5847 -0.7050 -2.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7702 2.5047 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3259 1.6864 2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 1.0162 3.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0190 -2.0327 1.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1579 -0.4470 2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 3.1337 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0653 3.3116 0.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5127 3.1261 -0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 -2.4761 -1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5318 -2.5189 -1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6238 0.2654 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5557 0.2990 -0.5956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0263 1.7105 0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7834 1.8221 -2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8325 -0.3625 -0.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5426 -0.5073 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8009 1.0265 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7624 -2.7458 -0.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0278 -3.2220 -0.1723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9603 -3.1749 -1.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 56 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 15 1 0 0 0 0
10 22 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 20 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
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 23 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
24 55 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S,8R,9S,10S,13R,14R)-14-hydroxy-3,3-dimethoxy-5,10,13-trimethyl-2,4,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one
4.2 InChl
InChI=1S/C22H36O4/c1-18-9-6-16-15(7-10-20(3)17(23)8-11-22(16,20)24)19(18,2)12-13-21(14-18,25-4)26-5/h15-16,24H,6-14H2,1-5H3/t15-,16+,18-,19-,20-,22+/m0/s1
4.3 InChlKey
XHSWJTDGBUQZOI-JQVLIVPVSA-N
4.4 Canonical SMILES
C[C@@]12CC[C@@H]3[C@@H]([C@@]1(CCC(C2)(OC)OC)C)CC[C@@]4([C@]3(CCC4=O)O)C
4.5 lsomeric SMILES
-
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
