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
0.9174 -1.4663 2.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 3.2833 0.9945 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2125 2.9506 0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0620 1.1447 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9083 -1.0086 -0.0278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1353 -0.1724 -1.0746 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3436 -0.5642 -1.1787 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0217 -0.3396 0.2109 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5587 -0.6827 0.1795 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3278 -0.4167 -0.2392 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2745 -0.7130 1.3458 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2342 -1.0345 1.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2500 0.1317 -0.9659 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0076 -0.2540 -2.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0575 0.2293 -2.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -0.2797 -1.7764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5541 -0.0639 -2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2704 -0.3478 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9035 -2.5335 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5004 -1.1800 0.3619 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3680 1.6360 -0.6410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 -2.1981 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3506 1.1427 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 1.8907 0.6999 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8252 -0.4702 0.0188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -1.3350 1.8729 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8800 0.9865 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1635 1.6648 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1578 0.8849 -0.7606 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 -1.6220 -1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9326 0.7353 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 0.5959 0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4075 0.3472 1.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6314 -0.7246 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 -2.1202 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2786 -0.2416 -1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8517 0.6020 -2.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 -1.1623 -2.8999 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6272 -0.0200 -3.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8922 1.3038 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 -1.1173 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9755 0.6405 -2.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0251 0.5748 -3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7056 -1.0942 -2.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7939 -0.8659 2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2981 -0.7366 1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4479 -3.0967 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1070 -2.9505 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3648 -2.7761 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5702 -2.1848 -0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3876 2.1264 -0.6425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9384 2.1415 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2899 -2.5687 -0.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4275 -2.7962 0.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8546 -2.4179 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8997 1.3008 2.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3525 1.5608 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1001 1.5813 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4866 -1.2453 3.2119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6576 -1.0240 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0070 -0.5187 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8848 -0.4459 2.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8251 -2.2846 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2917 -1.4495 2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4746 3.7452 0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0771 1.5816 0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8127 1.0405 1.5745 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0443 3.3961 0.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 59 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 10 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 15 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 13 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 12 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 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 60 1 0 0 0 0
25 61 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-[(3R,5R,8R,9S,10S,12R,13R,14S,17R)-3,12-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(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21-,23+,24-/m1/s1
4.3 InChlKey
KXGVEGMKQFWNSR-MFSKYVBHSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C[C@H]3[C@H]2CC[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
