3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-3.8685 2.8592 1.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9695 2.5073 -0.7435 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2406 -0.7911 -0.0166 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0774 -2.6023 -0.1234 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3187 -2.1309 -0.0764 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2041 -0.2210 -0.0738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9464 -0.3577 -0.0232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2411 -0.1328 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2171 -1.5367 -0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3640 0.9074 0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8159 -1.4806 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9657 0.9495 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0254 0.0345 -0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4695 0.1212 -0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9872 -1.1060 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8871 0.9239 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3792 -1.0223 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2792 1.0075 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 -0.4808 0.8206 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0862 0.8195 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4505 -0.0083 0.0412 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1410 2.1304 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6344 -0.3842 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6183 -1.2362 1.9492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4770 0.9162 -1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2511 0.3143 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2611 -2.4121 -0.1428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4956 1.9313 -0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5279 -1.9294 -1.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3517 1.6862 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9462 -1.7855 -1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7681 1.8332 1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4991 1.2951 -1.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5885 0.4880 -0.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2987 -0.6723 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3744 0.7097 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2536 -0.8465 1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3728 -1.6413 2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0389 -2.0861 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9691 -0.5830 2.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9572 1.4600 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3340 0.3897 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4005 3.6826 1.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 43 1 0 0 0 0
2 22 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 21 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 11 2 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 19 1 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 26 2 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxylic acid
4.2 InChl
InChI=1S/C21H17N3O2/c1-13-5-3-4-6-17(13)15-9-7-14(8-10-15)16-11-18(21(25)26)20-19(12-16)22-23-24(20)2/h3-12H,1-2H3,(H,25,26)
4.3 InChlKey
GSBZRCGZLMBSNY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C2=CC=C(C=C2)C3=CC(=C4C(=C3)N=NN4C)C(=O)O
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
