3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
76 80 0 1 0 0 0 0 0999 V2000
2.8929 -2.3837 -0.1390 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9457 1.9646 -0.4622 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0407 0.4335 0.3363 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4803 -0.1740 0.3259 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2420 0.2019 -0.3500 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5222 -1.0467 0.2051 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0653 -1.1522 -0.2592 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2973 0.1183 0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6486 -0.0370 0.2513 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2246 0.0703 -0.1624 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5139 1.4426 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0194 1.4291 -0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4860 -2.1865 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8807 -1.5530 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3992 -2.4323 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 -1.2466 0.4071 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0857 -2.4953 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3007 0.2628 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7813 0.8145 -0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9886 1.2536 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4095 0.1573 -1.7018 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3293 -1.3300 0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4825 1.0853 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5114 2.3021 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -0.0789 0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9400 0.5798 1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1426 1.2413 -0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 0.8592 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 0.5767 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6471 1.6294 0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2052 -0.7291 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0145 1.3642 0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5726 -0.9940 -0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4772 0.0527 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4936 -0.9714 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -1.2023 -1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3348 0.0977 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5312 0.1421 1.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9223 2.3755 -0.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6028 1.4919 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9175 1.6022 -1.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5445 2.2839 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3488 -2.5580 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3550 -3.0336 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4038 -1.9873 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 -1.7661 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5149 -2.4925 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8973 -3.3147 -0.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7274 -1.2303 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5169 -3.3915 0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2143 -2.6244 -1.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7633 1.1923 -2.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3097 0.2260 -2.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8757 -0.5639 -2.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8882 0.6288 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6577 1.3917 1.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7586 2.1860 -0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0737 1.1247 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4579 0.0536 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1456 -0.6176 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0148 2.0028 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8087 2.6645 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0957 2.5260 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3744 2.9546 -0.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9278 0.3987 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3050 -0.1790 2.2532 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6324 1.5733 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2073 2.2487 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1185 1.3096 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0887 0.7446 0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8484 -1.1046 0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3029 2.6554 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5479 -1.5714 -0.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7190 2.1789 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9347 -2.0139 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5421 -0.1535 0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 2 0 0 0 0
2 28 2 0 0 0 0
3 19 1 0 0 0 0
3 26 1 0 0 0 0
3 27 1 0 0 0 0
4 25 1 0 0 0 0
4 28 1 0 0 0 0
4 71 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 37 1 0 0 0 0
9 14 1 0 0 0 0
9 19 1 0 0 0 0
9 38 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 14 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 22 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 24 1 0 0 0 0
19 55 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
30 32 1 0 0 0 0
30 72 1 0 0 0 0
31 33 2 0 0 0 0
31 73 1 0 0 0 0
32 34 2 0 0 0 0
32 74 1 0 0 0 0
33 34 1 0 0 0 0
33 75 1 0 0 0 0
34 76 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5R,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-10,13-dimethyl-4-oxo-1,5,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]benzamide
4.2 InChl
InChI=1S/C30H42N2O2/c1-19(32(4)5)22-13-14-23-21-11-12-25-27(33)26(31-28(34)20-9-7-6-8-10-20)16-18-30(25,3)24(21)15-17-29(22,23)2/h6-10,16,19,21-25H,11-15,17-18H2,1-5H3,(H,31,34)/t19-,21-,22+,23-,24-,25-,29+,30+/m0/s1
4.3 InChlKey
ZMAOKPMWBVUQPK-IWDJEAQTSA-N
4.4 Canonical SMILES
CC(C1CCC2C1(CCC3C2CCC4C3(CC=C(C4=O)NC(=O)C5=CC=CC=C5)C)C)N(C)C
4.5 lsomeric SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC=C(C4=O)NC(=O)C5=CC=CC=C5)C)C)N(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
