3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-3.0275 -0.5543 0.2164 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5382 0.7813 -1.1001 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3812 -1.2046 -1.5339 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8423 1.0076 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3493 1.6510 1.3481 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2856 0.5987 0.3915 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2849 -0.5370 0.0357 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1731 0.2685 0.0019 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6580 -1.1118 0.4966 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7695 -0.1742 0.4313 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1227 1.1929 -0.2390 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7921 -1.8776 0.6164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3724 -2.2143 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 1.9486 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 -1.3076 -0.3328 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4722 0.2524 -1.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1572 2.3094 0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -0.7435 -1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7534 -1.2337 -0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9450 -1.1028 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9392 -0.1280 1.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5759 1.6197 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2269 -0.8728 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5185 0.5262 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1985 -0.5901 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2313 0.2565 0.2202 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6019 0.2138 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6113 1.0255 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 0.7149 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2769 -0.6495 -1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8140 1.0465 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0077 1.0573 -1.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8247 -1.8629 1.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4473 -2.6944 0.2959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4032 -2.4027 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0629 -3.1631 0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0512 2.7419 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6416 1.9291 -1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2446 -2.3628 -0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3918 -0.0582 -2.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7562 1.2530 -1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4272 3.2418 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2288 2.5131 1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -0.2300 -2.2430 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2702 -1.5493 -2.3730 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5530 -1.3616 -1.2182 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5886 -2.2116 0.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0362 -0.9580 2.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6328 -0.2973 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3987 -2.0498 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9334 0.2142 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2207 0.5400 2.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8108 -1.1215 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 1.8577 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7926 2.5177 -0.6042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8415 -1.5785 -0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5335 -0.9408 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8624 1.2886 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3110 -0.1090 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9602 -0.8202 -0.4995 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5375 0.6166 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4870 1.5466 0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 25 1 0 0 0 0
2 24 2 0 0 0 0
3 25 2 0 0 0 0
4 28 1 0 0 0 0
4 62 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 19 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 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 17 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
16 18 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 23 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 24 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
25 26 1 0 0 0 0
26 27 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 28 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(5S,8R,9S,10S,13S,14R,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]oxy]-4-oxobutanoic acid
4.2 InChl
InChI=1S/C23H34O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h14,16-19H,3-13H2,1-2H3,(H,25,26)/t14-,16-,17+,18-,19-,22-,23-/m0/s1
4.3 InChlKey
XFNYGKWBCJHCQE-AQWUCYAWSA-N
4.4 Canonical SMILES
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)CCC(=O)O)C
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
