3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
-1.3308 -2.9589 0.4745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7803 2.5904 1.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4323 2.9744 -0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2701 -2.9294 -0.2334 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9060 -0.8511 -0.1339 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4369 1.2658 -1.6555 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0425 0.4928 0.3922 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4113 -0.5309 0.3259 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7022 0.6440 -0.4274 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9154 -0.2735 0.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0079 -0.6077 0.0552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7703 0.6360 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6421 0.8101 -0.2046 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4634 -0.5346 -0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 -1.8347 -0.2436 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0674 1.2445 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4354 1.9629 0.2332 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6810 1.7763 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9148 1.8822 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2034 0.8792 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6838 -1.8463 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 -1.0553 0.8390 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6126 -1.5827 -1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1762 -0.4874 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 0.6013 -1.9831 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -1.1525 1.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 -1.2373 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8028 -0.4561 -0.5105 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3291 -0.3869 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8679 2.0351 -0.8322 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5809 1.0518 1.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0563 -2.4839 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9049 -0.1797 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2332 0.5420 -0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0964 -0.4768 -1.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4361 1.0452 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 -1.9704 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2971 1.5169 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7783 1.7072 -0.4529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 2.6081 -0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 2.8698 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0058 1.7015 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6578 -1.1127 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9565 -1.6463 -1.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6590 -2.5985 -0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1167 -0.5362 2.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -1.3368 2.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5680 0.4269 2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3005 1.5065 -2.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7811 0.5729 -2.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2200 -0.2506 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3528 -1.4931 1.5646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7128 -2.0370 1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0991 -0.4253 2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9427 -0.6300 -2.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5487 -2.1518 -1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0225 -1.0093 1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3023 0.5693 1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 3.0111 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6357 1.9669 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9595 2.0027 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2200 2.0018 1.8355 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6735 1.0878 1.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2575 0.2539 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6953 -2.5960 -0.7292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0948 -2.8360 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5301 -3.1856 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0305 -3.7569 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1632 3.4786 1.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2331 0.3964 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0806 -1.1409 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2986 1.7344 -1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 68 1 0 0 0 0
2 17 1 0 0 0 0
2 69 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 28 2 0 0 0 0
6 34 1 0 0 0 0
6 72 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 25 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 23 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 36 1 0 0 0 0
14 21 1 0 0 0 0
15 21 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 28 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
22 29 1 0 0 0 0
22 32 1 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
29 33 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
33 34 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(5R,7S,10S,12S,13R,14R,17R)-7,12-dihydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C27H38O7/c1-13(7-8-19(31)32)14-11-18(30)27(6)20-15(28)12-16-24(2,3)17(29)9-10-25(16,4)21(20)22(33)23(34)26(14,27)5/h13-16,23,28,34H,7-12H2,1-6H3,(H,31,32)/t13-,14-,15+,16+,23-,25+,26+,27+/m1/s1
4.3 InChlKey
GYRDSOABOBCYST-HFAARYGVSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1([C@@H](C(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)O)C)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
