3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-5.9723 2.1921 -0.8481 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 3.5592 -1.1831 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5255 2.8409 -0.6234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5254 -1.3813 0.7757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7442 -1.4514 -0.5519 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7766 -1.4728 -0.3482 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2077 -0.1785 0.4097 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9889 -1.5235 0.2745 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1426 -0.0689 1.4763 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3930 -2.6164 -1.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7671 -0.0873 0.6305 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3763 0.0364 1.7034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8798 -2.5216 -0.9084 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5185 -1.5690 -1.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2446 -2.5715 1.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6634 -0.2261 -0.1753 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4892 -0.3591 -0.6952 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 -1.5615 -1.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1060 1.3453 1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2650 -1.1164 1.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7242 0.7669 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5826 1.6942 1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0474 -0.5347 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5025 0.3875 -1.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0728 1.5013 -0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4474 2.0713 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7324 2.8449 -0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9678 -0.5506 -1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 -2.3544 0.2431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 0.6594 -0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 -1.9717 1.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2943 0.7720 0.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6326 0.0389 2.4493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2543 -2.5429 -2.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9756 -3.5779 -0.9685 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6753 -0.6820 2.4727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5820 1.0303 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2445 -3.5106 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4297 -2.2441 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2401 -2.4922 -2.2091 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2293 -0.7354 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8281 -2.4579 2.6559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1947 -2.6489 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -3.5362 1.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0774 0.2244 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3309 -2.4725 -0.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5141 -1.6038 -2.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5431 2.0836 0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7899 1.4735 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9095 -0.8762 2.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3600 -1.1432 1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9335 -2.1335 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8526 1.1638 1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2899 0.2887 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7223 2.7454 1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1924 1.0821 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0505 -1.2206 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5276 0.3716 -1.1301 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7032 -0.9573 0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9809 0.1711 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4870 2.7170 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4844 1.8841 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1490 4.0603 -1.8920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 2 0 0 0 0
2 27 1 0 0 0 0
2 63 1 0 0 0 0
3 27 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 15 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 28 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 11 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 17 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 23 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 24 2 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 22 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 26 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 25 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-[(8S,9S,10R,13R,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
4.2 InChl
InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h14-15,18-21H,4-13H2,1-3H3,(H,26,27)/t15-,18+,19+,20+,21+,23+,24-/m1/s1
4.3 InChlKey
WCFIGQHNBJXROP-MYDAXSSOSA-N
4.4 Canonical SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
4.5 lsomeric SMILES
C[C@H](CCC(=O)O)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)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
