3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
0.2977 -1.8107 1.2904 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9964 2.8612 0.9786 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7798 -1.2178 2.2457 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3776 -1.1625 -0.8281 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4179 0.8952 -0.8657 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0642 -0.0211 -0.2181 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0690 1.0394 0.3171 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9166 -0.3586 -0.3905 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2492 1.0516 -0.4633 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2916 -0.4024 -1.1699 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2674 0.2854 0.7100 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4387 -1.4228 -0.0755 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9343 -1.5009 -0.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 2.3160 0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 0.7166 -0.6171 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3242 1.8292 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2499 2.0711 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0135 -1.7735 -1.0225 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 2.1034 -0.6297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4512 0.1951 -1.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -0.3506 0.3285 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7715 0.4036 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0795 -0.1880 -2.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4968 -2.0678 0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4283 -0.9694 0.8886 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6976 0.0865 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 -1.8748 0.2677 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0569 -0.5635 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6157 -0.1700 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1795 0.8136 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1514 -0.5254 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 1.3427 -1.4982 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0167 -0.0366 1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0395 -2.1984 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3871 -2.4630 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7797 -1.5095 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5437 3.0336 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9256 2.8225 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1234 0.7706 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 2.2331 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6043 2.1894 1.7318 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3768 -2.5945 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8907 -1.7886 -1.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2330 2.8390 -0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4266 2.4599 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9772 1.1401 -1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1064 -0.6035 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 0.2008 -2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8971 -0.0062 -0.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9729 0.4753 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5036 1.1667 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5488 0.7383 -2.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5159 -1.0127 -3.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0420 -0.1413 -3.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0267 -3.0283 0.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6511 -2.1915 1.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3524 -0.9798 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3796 -1.2554 1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8214 1.1754 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3924 -0.1674 2.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9223 -2.2763 1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9652 -2.1891 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4135 -2.3876 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7730 -0.2056 1.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0264 -1.6503 1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3885 -0.5129 2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7400 -0.9156 -1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 58 1 0 0 0 0
2 17 2 0 0 0 0
3 25 1 0 0 0 0
3 66 1 0 0 0 0
4 29 1 0 0 0 0
4 67 1 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 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 10 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
9 17 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 23 1 0 0 0 0
11 16 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
13 35 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 19 1 0 0 0 0
15 22 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
18 24 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
21 49 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 25 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(3R,5S,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,23+,24-/m1/s1
4.3 InChlKey
RHCPKKNRWFXMAT-RRWYKFPJSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(=O)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([C@H](C[C@H]3[C@H]2C(=O)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
