3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 73 0 1 0 0 0 0 0999 V2000
7.2107 0.0488 -0.4873 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0037 3.4753 -0.7906 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5514 -1.5789 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9008 -0.6122 0.4807 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1047 -2.4338 0.9764 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5052 -0.1612 0.2343 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8150 1.2011 0.5253 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6753 1.0886 0.1895 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4233 -0.0023 1.0028 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0397 -0.1242 0.6114 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7292 -1.3646 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7881 -1.3360 0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4839 2.3135 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5539 2.3231 0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6904 1.1727 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8596 0.3396 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7382 -1.3412 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9049 1.6606 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3087 0.1918 2.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9775 2.2360 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2458 -0.2017 2.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2005 1.2201 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 -1.2943 -0.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7940 0.0046 -0.6234 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0638 2.4962 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9734 -0.6150 -0.3905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0365 -1.7290 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7018 -1.7545 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3459 0.2653 -1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8961 -0.9700 -1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8744 -2.0490 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5156 -0.0431 -2.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1594 -1.2469 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2675 -1.1792 -1.8016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4501 -0.2973 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9302 1.4573 1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 0.8029 -0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8823 -1.4242 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1257 -2.2986 0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9673 -1.5083 -0.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2454 -2.1801 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 3.2874 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1413 2.2847 -1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3903 3.0074 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4094 2.8624 1.2553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4326 -1.4014 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4111 -2.2768 0.4044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 0.1886 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 1.1342 2.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8262 -0.6124 3.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4949 3.1197 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 -0.0773 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 0.5756 2.6696 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9357 -1.1717 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 2.1290 -0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5861 1.2831 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6256 -1.4082 1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6470 -2.1691 -0.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5398 0.0580 -1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0136 2.1936 0.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3433 -1.9782 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 1.0780 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4647 -2.9301 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8291 0.5976 -2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9191 -1.5476 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7948 -0.3578 -0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7014 -2.0638 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1682 -1.3964 -2.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 30 1 0 0 0 0
2 25 2 0 0 0 0
3 30 2 0 0 0 0
4 16 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 27 2 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 19 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 20 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 18 2 0 0 0 0
17 23 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 25 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 24 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
26 28 1 0 0 0 0
26 29 2 0 0 0 0
27 61 1 0 0 0 0
28 31 2 0 0 0 0
29 32 1 0 0 0 0
29 62 1 0 0 0 0
30 33 1 0 0 0 0
31 34 1 0 0 0 0
31 63 1 0 0 0 0
32 34 2 0 0 0 0
32 64 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-16-formyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
4.2 InChl
InChI=1S/C29H34N2O3/c1-18(33)34-21-10-12-28(2)20(15-21)8-9-22-23(28)11-13-29(3)24(22)14-19(16-32)27(29)31-17-30-25-6-4-5-7-26(25)31/h4-8,16-17,21-24H,9-15H2,1-3H3/t21-,22+,23-,24-,28-,29-/m0/s1
4.3 InChlKey
BYOULNBXJIWWLD-RYMBKWAASA-N
4.4 Canonical SMILES
CC(=O)OC1CCC2(C3CCC4(C(C3CC=C2C1)CC(=C4N5C=NC6=CC=CC=C65)C=O)C)C
4.5 lsomeric SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC(=C4N5C=NC6=CC=CC=C65)C=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
