3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
7.1423 -1.9237 1.0534 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.5873 -0.6793 0.0664 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4282 -2.0037 -0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1707 0.5008 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2689 -0.4791 -0.0960 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7553 1.7673 0.0848 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5392 0.3416 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8903 0.1991 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5801 1.6316 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5319 0.2047 0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2121 -0.2785 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1962 0.7259 -0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5855 2.6154 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8965 2.1101 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9579 -1.1207 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4687 1.2332 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3205 -1.4178 -0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8316 0.9360 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2573 -0.3895 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0615 -0.9522 -0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5714 -0.9661 -0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9531 -2.0553 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3701 -1.3394 -0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3784 3.6746 0.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7151 2.8295 0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -1.9512 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1804 2.2788 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2075 1.1081 -0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5825 -2.4680 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5572 1.7408 0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9025 -1.4392 -1.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0076 0.0331 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6390 -2.4929 -0.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5871 -2.6269 0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0468 -2.1015 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 22 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 8 2 0 0 0 0
6 9 2 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
13 14 2 0 0 0 0
13 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
16 18 2 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 29 1 0 0 0 0
18 19 1 0 0 0 0
18 30 1 0 0 0 0
20 21 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[2-(4-methoxyphenyl)benzotriazol-5-yl]acetamide
4.2 InChl
InChI=1S/C15H13ClN4O2/c1-22-12-5-3-11(4-6-12)20-18-13-7-2-10(8-14(13)19-20)17-15(21)9-16/h2-8H,9H2,1H3,(H,17,21)
4.3 InChlKey
YKONCCSKKBLMDS-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2N=C3C=CC(=CC3=N2)NC(=O)CCl
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
