3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
0.4196 4.2156 -2.7904 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 -1.5090 0.3872 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0805 0.3581 1.1419 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7298 -0.5184 1.0381 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3513 -1.1247 2.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3797 -1.8016 1.5638 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 -1.2481 -0.1163 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6228 -3.2003 -1.0523 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1103 1.6942 1.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1985 -0.2140 0.7722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5662 0.2989 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2571 -0.3867 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4272 2.7496 0.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3376 -0.7874 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2829 -1.0956 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3453 0.1172 1.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -1.3151 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3935 -1.6127 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 -1.6462 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5765 -0.4334 1.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1765 2.9673 -0.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5308 3.5125 1.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0744 -0.4019 -1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9342 -1.8847 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2584 -2.0998 -0.7839 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9447 -0.8945 -2.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3235 3.9480 -1.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 4.4932 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0169 -1.7278 -2.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4270 4.7109 -0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2651 -3.0873 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1128 -2.0763 -0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4370 1.6543 2.7054 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1155 2.0077 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6945 1.2175 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5600 0.5361 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4486 -1.3220 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3238 0.7717 2.3583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -2.3114 -1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4491 -0.1694 1.7303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 2.3757 -0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0097 3.3581 2.1788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2426 0.2435 -1.7246 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0929 -2.7468 -0.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7830 -0.6235 -3.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8896 5.0877 0.6564 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6746 -2.0936 -2.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8276 5.4784 -1.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2695 -0.3291 0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 -3.8847 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1575 -1.8021 -0.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 12 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 6 2 0 0 0 0
6 18 1 0 0 0 0
7 24 1 0 0 0 0
7 32 1 0 0 0 0
7 49 1 0 0 0 0
8 31 1 0 0 0 0
8 32 2 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
13 21 2 0 0 0 0
13 22 1 0 0 0 0
14 18 1 0 0 0 0
14 23 2 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
17 24 1 0 0 0 0
18 25 2 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
21 27 1 0 0 0 0
21 41 1 0 0 0 0
22 28 2 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 43 1 0 0 0 0
24 31 2 0 0 0 0
25 29 1 0 0 0 0
25 44 1 0 0 0 0
26 29 2 0 0 0 0
26 45 1 0 0 0 0
27 30 2 0 0 0 0
28 30 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
31 50 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(benzotriazol-1-yl)-N-[(3-chlorophenyl)methyl]-N-[4-(1H-imidazol-5-yl)phenyl]acetamide
4.2 InChl
InChI=1S/C24H19ClN6O/c25-19-5-3-4-17(12-19)14-30(20-10-8-18(9-11-20)22-13-26-16-27-22)24(32)15-31-23-7-2-1-6-21(23)28-29-31/h1-13,16H,14-15H2,(H,26,27)
4.3 InChlKey
NQTRFDLUODRJKC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)N=NN2CC(=O)N(CC3=CC(=CC=C3)Cl)C4=CC=C(C=C4)C5=CN=CN5
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
