3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
5.8945 1.8964 -0.2648 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1364 1.7353 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 0.7010 -0.5157 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7832 -0.0669 -0.0670 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9223 -1.2705 0.4408 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0477 0.4133 0.2025 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2198 -0.5887 0.2101 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5807 0.4960 0.6029 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5483 -1.0353 0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4053 1.2141 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 -2.4549 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1063 1.3525 1.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3462 -0.4076 -0.4383 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1466 -2.0806 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3631 0.1478 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6454 0.2080 -1.5994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9982 -1.5338 1.9784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9049 -0.2472 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0767 1.9561 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8737 -1.8773 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 -2.0432 -0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 0.0448 2.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 2.0978 0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 1.2457 -0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7284 -0.4450 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5283 1.5730 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3911 -0.8208 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7164 -0.9539 0.5665 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6262 0.7441 -0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 0.7957 -0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4077 -0.5488 1.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9424 1.2626 1.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7234 2.1038 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3272 -2.5784 -1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4699 -3.4133 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2487 1.2070 2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 2.3969 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 -0.0486 -1.4187 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 -2.6981 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5999 -2.2717 -1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2445 0.1549 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0618 -0.6001 -2.2097 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1716 1.1254 -1.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 0.3325 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6618 -0.6870 2.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 -2.3867 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0058 -1.7879 2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7543 2.3512 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6209 2.5968 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1397 -2.4047 -1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3762 -2.3975 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 -3.0664 -0.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2171 0.6938 2.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8058 0.0945 2.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4232 -0.9775 2.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8605 3.1446 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9667 1.8261 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9853 -1.2284 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8280 -0.8142 0.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 2.2722 -0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3644 1.6973 1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 -1.8983 -1.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8870 -0.3326 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4680 -0.6661 -2.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5482 -2.0350 0.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7914 -0.8003 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 -0.5720 1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 29 1 0 0 0 0
2 24 2 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 16 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 30 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
9 21 2 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 18 1 0 0 0 0
13 20 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 24 1 0 0 0 0
18 27 1 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 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 29 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[(5R,9R,10R,13S,14S,17S)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
4.2 InChl
InChI=1S/C26H38O3/c1-23(2)20-7-6-19-18(24(20,3)11-10-21(23)27)9-13-25(4)17(8-12-26(19,25)5)16-14-22(28)29-15-16/h6,16-18,20H,7-15H2,1-5H3/t16-,17+,18+,20+,24-,25+,26-/m1/s1
4.3 InChlKey
BWKLKUMHNBYPDA-APSMHXCZSA-N
4.4 Canonical SMILES
CC1(C2CC=C3C(C2(CCC1=O)C)CCC4(C3(CCC4C5CC(=O)OC5)C)C)C
4.5 lsomeric SMILES
C[C@@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)[C@]1(CC[C@H]2[C@@H]5CC(=O)OC5)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
