3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
0.4545 -0.2099 -1.8570 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6045 0.2461 0.7196 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1637 -2.8370 0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7589 1.1988 -0.7825 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2785 -1.0646 -0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4157 -1.5753 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4624 -0.7414 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5609 -2.1932 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 -0.0969 -0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3237 -2.7837 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0624 -0.6055 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 0.2297 0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0326 -1.8709 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0361 1.4315 -0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8288 0.1936 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8018 2.6028 -0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 -0.7579 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6080 1.3562 0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 2.5428 0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4465 -0.2875 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6744 -0.7508 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3697 0.9420 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7491 1.2445 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8257 0.0151 -0.3839 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5212 1.7080 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9799 2.0636 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4145 -1.1068 1.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4100 -2.3524 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7949 -2.7511 -0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5564 -3.8182 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0880 -2.2657 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -3.1334 -0.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3822 -2.7728 0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1286 -2.0624 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1662 1.8954 -1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2445 -0.7231 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4072 3.5254 -0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6215 1.3301 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7203 3.4347 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4225 -1.9472 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7481 -1.7071 -1.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 1.3670 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7769 -0.3574 -0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4503 2.6637 1.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4587 1.8033 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7456 3.1336 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6967 1.8984 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 9 1 0 0 0 0
4 14 1 0 0 0 0
4 35 1 0 0 0 0
5 17 1 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 2 0 0 0 0
15 18 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
16 37 1 0 0 0 0
18 19 2 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 24 1 0 0 0 0
21 41 1 0 0 0 0
22 25 2 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-methylphenyl)-2-(5-oxo-2,3,4,6-tetrahydro-1H-azepino[4,5-b]indol-4-yl)acetamide
4.2 InChl
InChI=1S/C21H21N3O2/c1-13-6-8-14(9-7-13)23-19(25)12-18-21(26)20-16(10-11-22-18)15-4-2-3-5-17(15)24-20/h2-9,18,22,24H,10-12H2,1H3,(H,23,25)
4.3 InChlKey
JXOQKMZOOIJUFA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)NC(=O)CC2C(=O)C3=C(CCN2)C4=CC=CC=C4N3
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
