3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-1.8081 -3.0340 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1813 -0.9305 -0.8283 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4350 1.0851 0.2980 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5847 -0.7831 -0.6739 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6678 0.7563 0.0890 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3584 -0.6918 -0.4002 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1537 -0.8781 -0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2057 1.0523 0.2567 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0246 0.2522 -0.1566 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8606 -0.0656 1.1315 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9102 1.7658 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 -0.2130 -0.5088 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9923 -1.7176 0.5469 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6159 1.6044 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9039 -2.1124 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4964 -1.4846 0.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9378 1.1451 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3916 -1.7336 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3973 0.0841 1.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3502 2.4117 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 0.4762 0.3031 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4510 1.3477 -0.9731 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1167 0.2909 -0.0975 C 0 0 1 0 0 0 0 0 0 0 0 0
4.9154 -0.0577 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2568 0.2966 1.8011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0724 0.8564 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4130 0.2773 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2455 0.8476 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8493 -0.8326 -1.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -0.8682 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 0.2716 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4630 0.0308 2.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1523 2.8009 -0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 1.6276 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6224 -0.0316 -1.5778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5209 -1.6669 1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0393 1.7572 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0353 2.3968 -0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6906 -3.0019 -0.8084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6547 -2.3336 0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9142 -2.2204 1.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9575 -1.7181 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7625 0.2405 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5369 1.9780 -1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9165 -2.1034 0.6030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8563 -2.2371 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8104 -0.7995 1.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6238 0.9362 1.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 2.4233 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 2.6285 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0274 3.2516 0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4962 1.5506 0.0798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6525 2.3424 -0.5597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8902 1.3340 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1530 0.5857 0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 -3.6576 0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0747 -1.0569 0.3211 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9529 -0.1799 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1158 -0.7394 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3941 0.8809 2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0996 0.6824 2.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6966 -0.7657 -1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9646 1.8308 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0811 1.0000 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3083 0.7139 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 56 1 0 0 0 0
2 23 1 0 0 0 0
2 62 1 0 0 0 0
3 27 1 0 0 0 0
3 65 1 0 0 0 0
4 27 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 28 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 9 1 0 0 0 0
7 15 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
10 32 1 0 0 0 0
11 14 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 1 0 0 0 0
12 21 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 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 22 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 23 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 52 1 0 0 0 0
22 23 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-dihydroxy-10-methyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C23H38O4/c1-13(3-8-21(26)27)16-4-5-18-17(16)6-7-19-22(18)20(25)12-14-11-15(24)9-10-23(14,19)2/h13-20,22,24-25H,3-12H2,1-2H3,(H,26,27)/t13-,14-,15+,16+,17+,18+,19+,20+,22+,23-/m0/s1
4.3 InChlKey
CILFZDDLSHDCJG-QHECWMPBSA-N
4.4 Canonical SMILES
C[C@@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O
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
