3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 0 0 0 0 0 0999 V2000
-4.8441 -0.8881 2.8377 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.5262 0.6048 1.2828 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3786 3.0340 -0.9540 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1877 -2.9803 -1.3918 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2320 2.6131 1.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8089 -1.1108 -1.0293 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 1.0301 0.4484 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4976 -2.1922 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2291 -1.0174 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 -1.6976 -1.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7093 0.2638 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -1.0252 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0069 -3.1755 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4173 -2.9550 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8454 0.2745 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4239 0.8623 -0.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6887 0.1931 -0.5669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5569 -2.0052 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0277 -1.8254 -0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0632 0.6554 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1430 2.2697 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7809 -1.6465 1.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0313 -0.3312 1.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2138 -1.1840 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1501 4.4347 -0.7672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4705 -1.3434 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0662 -0.4264 -1.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0381 4.9410 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4202 5.1648 -2.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5917 -0.7382 1.5309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1875 0.1786 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4503 0.0227 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6448 -0.9572 -2.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 -2.5359 -2.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4356 -3.9981 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8461 -3.6167 0.7193 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3673 -2.6803 0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8899 -2.2695 -2.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2099 -3.5110 -1.3929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8519 -3.6976 -2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6597 2.0116 0.6774 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 0.7251 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3930 -3.0471 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2483 1.6812 1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5393 -2.4075 1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9856 -0.0693 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9051 4.5889 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8072 -1.9341 1.5894 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8696 -0.2994 -2.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6537 4.7020 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0499 4.5266 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1145 6.0337 0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4581 5.0205 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 6.2376 -1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2129 4.7631 -2.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8559 0.7715 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 32 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 19 2 0 0 0 0
5 21 2 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 20 2 0 0 0 0
16 17 2 0 0 0 0
16 21 1 0 0 0 0
17 42 1 0 0 0 0
18 22 1 0 0 0 0
18 43 1 0 0 0 0
19 24 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 31 2 0 0 0 0
27 49 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl 3-(3,4-difluorobenzoyl)-1,1-dimethyl-2,6-dihydroazepino[4,5-b]indole-5-carboxylate
4.2 InChl
InChI=1S/C25H24F2N2O3/c1-14(2)32-24(31)17-12-29(23(30)15-9-10-18(26)19(27)11-15)13-25(3,4)21-16-7-5-6-8-20(16)28-22(17)21/h5-12,14,28H,13H2,1-4H3
4.3 InChlKey
INASOKQDNHHMRE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C1=CN(CC(C2=C1NC3=CC=CC=C32)(C)C)C(=O)C4=CC(=C(C=C4)F)F
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
