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
-0.2156 -1.7258 -1.3028 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6687 -0.7745 -0.5189 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3165 -1.0941 0.9800 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3700 0.9677 0.8837 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 0.0430 0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0544 1.0865 -0.4320 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2885 1.1556 0.3063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9725 -0.2491 0.2487 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3844 -0.2460 0.9493 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2490 0.2950 -0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3710 -1.3507 0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0169 -1.3733 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2732 0.8828 0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9026 2.3523 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1944 2.2424 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3169 1.8360 -0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5776 2.2545 0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1301 -1.6031 0.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 0.3178 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5657 -0.3263 -0.2994 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7387 0.5535 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2472 -0.0071 2.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5603 -1.9168 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4267 -0.8051 -1.2192 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6902 0.0494 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4088 -1.8440 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0393 -0.5926 -0.9566 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5725 -0.1282 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1739 0.7968 -1.4709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1018 1.4303 1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1401 -0.4612 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 -0.0798 -1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9557 -2.1327 0.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4739 -2.3465 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8884 -1.3101 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1774 0.9870 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 3.0255 -1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9040 2.9119 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7366 3.2285 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2886 2.1040 -1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0328 2.2733 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6195 2.1394 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 3.0017 -0.1480 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4845 2.5960 1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5183 -2.4299 1.1700 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0209 -1.6044 1.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9178 1.2635 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0204 -0.4719 2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5028 0.3642 2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8477 0.0710 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8954 0.5744 -1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 1.3334 -1.4369 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6910 0.9013 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7433 -0.8443 2.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2340 0.0890 2.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1255 -2.8568 -0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6802 -2.0763 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6558 -1.0230 -2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1859 -2.6111 -1.3228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8207 1.1375 -1.3149 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4048 -0.2589 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9028 -2.2891 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8876 -2.1042 0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3656 -2.3580 -0.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5154 -0.5319 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7734 -0.2815 -1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0025 -1.6833 -0.9999 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6623 -0.8010 1.8500 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-[(3S,5R,8R,9S,10S,12S,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-OFYXWCICSA-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
