3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 1 0 0 0 0 0999 V2000
-5.0051 -3.6203 -0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1004 -2.4054 -0.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9055 -0.3307 0.5194 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 1.2123 -0.2681 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1199 0.5453 0.9282 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6235 0.8405 0.9679 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2738 0.3046 -0.3488 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8326 0.5299 -0.3703 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0450 0.7665 0.0299 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0083 0.6304 -1.5547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -0.1004 0.9157 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5346 0.8269 -1.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7452 0.9344 2.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2824 0.2216 2.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1782 0.9532 1.5595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 0.4036 2.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 -0.1077 -1.6198 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4778 2.7573 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1476 1.4677 -0.7504 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4680 -1.6437 0.8856 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1757 2.0416 -0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4721 -1.6306 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1164 -2.2008 -0.3779 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5286 0.9431 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9214 1.2892 -2.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6907 -0.5706 -0.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0296 -1.0489 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3225 -3.0090 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -0.5488 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 1.9234 1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 -0.7807 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0802 -0.3112 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -0.4434 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3936 1.0906 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5221 0.2079 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7530 1.8874 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8982 0.3000 -2.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 0.2184 2.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 1.9226 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8780 0.6854 3.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0355 -0.8447 2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6586 1.9025 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7764 0.1477 1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 -0.1120 3.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0287 1.4662 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 0.2764 -2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5628 0.2009 -1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9446 3.1813 -1.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5598 3.1015 -0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9563 3.2251 0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1466 2.5439 -0.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4533 -2.0491 0.9739 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0048 -2.0303 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8591 2.4928 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2583 2.1975 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 2.6137 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0032 -2.0061 -2.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -1.9982 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1860 -1.9577 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3080 1.4483 -0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7202 1.2306 0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1987 2.0084 -2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6175 0.2711 -2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8507 1.4943 -2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 -3.9532 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6114 -0.8569 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 -1.1129 0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1654 -2.6185 -0.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2493 -4.0864 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4715 -2.8317 1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 65 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 13 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 19 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 24 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
24 26 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 27 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
4.2 InChl
InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3/t16-,17-,18-,19+,20-,21+,22+,24+,25-/m1/s1
4.3 InChlKey
YXZVCZUDUJEPPK-ULCLHEGSSA-N
4.4 Canonical SMILES
CC(CCC(=O)OC)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)OC)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)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
