3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 79 0 1 0 0 0 0 0999 V2000
3.7638 0.8089 -1.9693 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 2.2346 1.4107 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5940 -0.5137 -0.9055 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9587 -0.3367 0.7725 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3102 0.7587 -0.0991 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8513 -0.5901 -0.2853 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4078 -0.6005 0.0160 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4511 -0.0859 0.4439 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1956 0.7699 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 -1.6965 0.2837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0323 0.7257 -0.5503 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0970 -1.7756 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1538 1.9994 0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5761 1.4531 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0684 -1.8144 -0.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 1.9790 0.1066 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4672 -0.7524 1.3607 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6716 -0.1612 2.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9088 1.8907 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 0.7302 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -0.7436 1.5417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5955 -1.8022 -0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1891 -0.4953 -1.1425 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8616 -0.0967 1.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5868 -2.2414 1.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5051 -0.1961 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9121 0.4119 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6218 0.3172 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0139 0.9467 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7404 -1.1238 -1.9648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5162 0.5236 -1.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 -0.7393 -1.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 -0.4196 -0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7287 -1.8697 -0.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8438 -2.5217 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 -1.8481 1.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 -2.7188 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1241 2.7266 -0.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8120 2.5095 1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9489 1.8609 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2403 1.7946 -0.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7741 -1.8267 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7086 -2.7579 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6462 2.8560 -0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1681 -0.6696 2.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1729 0.7158 2.7065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3959 -0.0394 2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0055 -1.0369 2.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 2.8329 0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9196 0.7862 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9772 1.6289 -0.9469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0247 -0.0854 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7024 -0.5199 1.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 -1.7679 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9271 -1.9816 0.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0010 -2.6406 -1.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 -0.4373 -2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5170 -0.6024 2.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 0.9471 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1417 1.6405 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 -2.8136 1.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5114 -2.6675 1.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5767 -2.4305 -0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 3.0641 1.7297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8991 0.3101 -0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5707 -1.2488 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9601 0.3187 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8455 1.4664 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5210 -0.0915 0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0422 0.8874 -2.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6466 0.4078 -0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9473 1.9902 -1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5146 0.9339 -2.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2068 -1.7683 -1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3512 -1.1708 -2.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7622 -1.5424 -2.2194 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 60 1 0 0 0 0
2 16 1 0 0 0 0
2 64 1 0 0 0 0
3 23 1 0 0 0 0
3 67 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 33 1 0 0 0 0
9 19 2 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 16 1 0 0 0 0
11 20 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 24 1 0 0 0 0
17 25 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
20 23 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 23 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 27 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 28 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,5R,6R,10R,13R,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,5,6-triol
4.2 InChl
InChI=1S/C27H46O3/c1-17(2)7-6-8-18(3)21-9-10-22-20-15-24(29)27(30)16-19(28)11-14-26(27,5)23(20)12-13-25(21,22)4/h15,17-19,21-24,28-30H,6-14,16H2,1-5H3/t18?,19-,21+,22?,23?,24+,25+,26+,27-/m0/s1
4.3 InChlKey
CGIQOEIJAPKYHG-HYUYGLTISA-N
4.4 Canonical SMILES
CC(C)CCCC(C)[C@H]1CCC2[C@@]1(CCC3C2=C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)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
