3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
6.3070 -0.2351 -1.1115 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.4371 -0.3637 -0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1691 -2.4444 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9837 -1.7447 -0.8638 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6883 0.8182 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3378 0.8002 0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 -0.3941 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 -1.6131 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2457 -1.9182 1.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1467 -1.5968 1.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5516 -0.5059 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9914 -0.3546 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3519 2.0491 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2717 2.0441 0.8471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7134 3.2562 0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4052 3.2539 0.6898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 0.4982 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3128 -0.0212 -1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0048 -0.6505 1.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 0.0160 -1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3392 -0.6134 0.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 -0.2802 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4834 -1.3981 2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2966 -2.9895 1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8353 -2.4405 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4048 2.1365 -0.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3033 2.0934 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2502 4.1939 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0951 4.1901 0.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 1.1279 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 1.1066 -2.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6233 -0.0189 -2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5355 0.2090 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 -0.9038 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 0.2766 -2.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1185 -0.8446 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 4 1 0 0 0 0
3 8 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 14 2 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 19 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 16 1 0 0 0 0
14 27 1 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
4.2 InChl
InChI=1S/C18H14ClN3/c1-12-20-21-18-11-10-15(13-6-8-14(19)9-7-13)16-4-2-3-5-17(16)22(12)18/h2-10H,11H2,1H3
4.3 InChlKey
YXBOMELQHURSQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NN=C2N1C3=CC=CC=C3C(=CC2)C4=CC=C(C=C4)Cl
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
