3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 1 0 0 0 0 0999 V2000
5.6707 1.2046 2.2987 F 0 0 0 0 0 0 0 0 0 0 0 0
7.8569 0.3634 -1.7875 F 0 0 0 0 0 0 0 0 0 0 0 0
1.2382 0.3885 2.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1663 -2.7667 -0.7677 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0060 -0.7116 0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 0.5667 1.3724 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7926 -0.7996 0.6918 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1248 -2.4147 0.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 -2.8356 -0.3432 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4328 -0.5522 0.1207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7283 0.2088 -1.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0734 -0.2100 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2935 0.1377 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9590 0.1855 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3450 0.4932 0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 0.0883 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5971 0.8398 1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6802 -1.8224 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7340 0.4151 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7770 0.8011 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1474 -1.8231 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0415 -1.2041 0.6803 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2204 -0.5128 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7495 0.6217 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1265 1.8694 0.3834 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8571 0.4122 -0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6111 2.9078 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3417 1.4505 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7188 2.6984 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8843 -1.5516 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6952 1.2941 -0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9679 -0.0156 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1658 0.2707 -2.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0771 -1.2931 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 0.0316 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5441 0.9653 2.2708 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4985 -0.2030 -2.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7217 1.0656 0.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9710 -0.1010 2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0311 -1.2286 1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 -2.9952 -0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2630 2.0445 1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3500 -0.5558 -0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1261 3.8794 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2038 1.2874 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0962 3.5068 -1.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 18 2 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
5 35 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 36 1 0 0 0 0
7 21 1 0 0 0 0
7 22 2 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 41 1 0 0 0 0
9 21 2 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
20 38 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-benzyl-N-[(3S)-7,9-difluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
4.2 InChl
InChI=1S/C20H17F2N5O2/c21-13-9-12-6-7-15(19(28)25-17(12)14(22)10-13)23-20(29)18-24-16(26-27-18)8-11-4-2-1-3-5-11/h1-5,9-10,15H,6-8H2,(H,23,29)(H,25,28)(H,24,26,27)/t15-/m0/s1
4.3 InChlKey
ATQAGKAMBISZQM-HNNXBMFYSA-N
4.4 Canonical SMILES
C1CC2=C(C(=CC(=C2)F)F)NC(=O)C1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
4.5 lsomeric SMILES
C1CC2=C(C(=CC(=C2)F)F)NC(=O)[C@H]1NC(=O)C3=NNC(=N3)CC4=CC=CC=C4
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
