3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
3.9867 2.7740 0.7537 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1826 -0.9494 -1.6172 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5491 -1.2229 1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 0.8096 1.1534 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2798 -0.1100 -0.0129 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3185 0.9926 -0.5069 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0666 0.9138 0.1434 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6973 -0.4794 -0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1486 -0.6269 0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5482 0.2972 -0.8021 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6818 -1.4667 -0.4109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7393 -1.6503 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1340 2.2735 -0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 0.5333 -0.1682 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5764 1.8389 -0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9641 2.0668 -0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7966 -1.9650 -0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5416 -0.0847 1.5139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 -0.3546 -0.3752 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3804 1.8744 0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4905 0.4491 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1153 -0.5945 1.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2883 -2.0795 0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1051 -0.8861 -0.1933 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0224 0.1877 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7370 -1.8795 -0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3694 -0.4669 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8115 -0.1948 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 0.8570 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9558 1.0075 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8099 -0.5125 -1.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3812 0.0630 -1.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6384 -1.5542 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2592 -2.3178 -0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6791 -1.7872 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1372 -2.5867 -0.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 3.0567 -1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 2.6742 0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9788 0.4834 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 2.1815 0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9187 2.2947 -1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5877 3.0210 0.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9967 2.1362 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6797 -2.0757 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 -2.8169 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6219 -0.1675 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0352 0.8373 1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 -0.9179 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0688 -0.1016 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 1.2673 -0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6124 0.5947 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1141 -0.6651 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6744 0.3267 2.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -1.4337 2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4088 -2.1830 1.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6729 -3.0044 -0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1299 -0.9515 0.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1214 1.2706 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8045 0.0273 -2.2895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2904 -2.1998 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1704 -2.2854 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -2.3847 -0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1354 -0.0316 -1.5666 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3680 -1.5396 -1.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6188 -1.7863 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8358 -1.0551 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 2 0 0 0 0
2 24 1 0 0 0 0
2 65 1 0 0 0 0
3 28 1 0 0 0 0
3 66 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 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 29 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 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 20 1 0 0 0 0
14 21 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 23 1 0 0 0 0
17 44 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 25 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
21 24 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 24 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
25 27 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
27 28 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-20,25H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16+,17-,18+,19+,20-,23-,24-/m1/s1
4.3 InChlKey
JWZBXKZZDYMDCJ-NYGMMZBPSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CC(=O)C4C3(CCC(C4)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[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
