3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 1 0 0 0 0 0999 V2000
2.2176 -2.3882 1.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6344 0.8902 0.6724 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4261 1.3594 -0.6274 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4633 -0.6564 -1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1404 -1.0375 0.1827 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1182 0.1126 -0.1395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2014 -0.9122 -0.5547 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8758 0.4389 -0.1388 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2642 0.6434 -0.8577 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3380 -0.3590 0.6898 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1907 -0.5789 -0.5501 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4760 1.4167 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9055 1.6442 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1237 -2.1197 -0.3016 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9819 -2.2928 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3943 -1.8814 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5206 -1.9253 -0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9872 1.9463 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4798 0.2384 -1.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6618 0.3393 0.4140 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7237 -0.5843 0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 0.7734 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4737 1.9266 1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3760 0.7308 1.3227 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7774 -0.2732 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 1.8476 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1333 0.4172 1.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6711 0.2839 -0.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0806 -0.9950 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0040 -0.8950 -1.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0712 0.3667 0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0995 -0.2280 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0746 -0.5034 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 1.3943 1.4405 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0639 2.3040 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7717 1.8971 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3402 2.5299 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6887 -3.0152 -0.7622 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6166 -3.1458 0.5496 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 -2.5922 -1.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1174 -2.1425 -0.3566 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6799 -2.4212 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4470 -2.0088 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1736 -2.7445 -0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3483 2.8228 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8568 2.1172 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5999 0.3744 -2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 -0.6454 -2.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 1.1013 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 0.1879 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9170 -0.7918 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 -1.3965 1.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0584 0.8379 -2.8950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5588 -0.0740 -2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5329 1.6808 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0230 2.8557 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6143 1.9124 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5920 0.6949 2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8994 -1.3373 1.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4882 -0.2159 2.3427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3959 -2.8211 1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0091 2.0736 1.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9985 2.3272 -0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 2.3656 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4926 0.8936 -0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8605 -0.0727 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1042 1.4657 1.4306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7749 1.2817 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 61 1 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 68 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 32 1 0 0 0 0
11 17 1 0 0 0 0
11 21 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 26 1 0 0 0 0
20 50 1 0 0 0 0
21 24 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 24 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
25 27 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 28 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3S,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22+,23+,24-/m1/s1
4.3 InChlKey
RUDATBOHQWOJDD-JGFDLHJZSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)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]2[C@@H](C[C@H]4[C@@]3(CC[C@@H](C4)O)C)O)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
