3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 41 0 0 0 0 0 0 0999 V2000
-0.8395 0.0331 0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4688 0.6461 0.3763 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1901 1.4897 -0.6206 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2952 1.6074 -1.3486 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2462 -1.2156 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8073 0.9731 0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5215 -1.0763 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 0.3073 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4368 0.3190 1.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5850 -2.4469 0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8152 2.3510 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1705 -2.2255 -0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0117 1.0554 -0.5138 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7437 0.1879 0.3395 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 -3.5706 -0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9513 3.0703 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5222 -3.4638 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 2.4342 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2625 0.8200 -0.7821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4770 -0.6844 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5951 0.5857 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 -0.9097 0.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3556 -0.2873 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3377 1.1736 2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7493 -0.5451 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4086 -2.5429 0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 2.8601 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1639 -2.1585 -1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8645 0.5736 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7616 -4.5415 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 4.1423 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0194 -4.3509 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9078 3.0135 -0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0530 -1.1675 2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0308 1.0642 -2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4206 -1.5823 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 -0.4836 -0.6301 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 3 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 4 2 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 10 2 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 15 1 0 0 0 0
10 26 1 0 0 0 0
11 16 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 18 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(benzotriazol-1-ylmethyl)carbazole
4.2 InChl
InChI=1S/C19H14N4/c1-4-10-17-14(7-1)15-8-2-5-11-18(15)22(17)13-23-19-12-6-3-9-16(19)20-21-23/h1-12H,13H2
4.3 InChlKey
JWLQIMHJRKCIFA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C3=CC=CC=C3N2CN4C5=CC=CC=C5N=N4
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
