3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
-1.8647 3.5898 2.1951 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4951 5.5866 -0.3252 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.9178 -1.3146 0.6384 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2882 -1.5380 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8886 -0.9478 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5261 -0.6313 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 -0.7346 -0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9536 -1.5660 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8800 0.4112 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4379 -2.3094 0.0907 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5149 0.4493 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4243 -1.1256 0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7797 1.6893 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3925 -0.3465 -0.6129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7940 -2.2995 0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1260 -0.8772 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0998 -1.9151 0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7301 -0.7414 -0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1316 -2.6941 0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0907 2.0274 0.9304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9391 2.5502 -1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5014 -0.7671 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8018 3.2264 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 3.7492 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6426 4.0873 -0.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6884 -1.7092 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 -1.6664 -0.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8370 -2.4021 -0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0374 -1.7805 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 0.5277 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0602 -2.9210 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4183 -0.0952 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4056 -3.6103 1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2070 1.3665 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 2.3009 -2.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 -0.1738 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5289 -0.0730 0.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3636 4.4078 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6207 -3.1733 0.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6544 -2.2936 0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 -2.4142 -0.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7042 -3.3130 0.3411 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2930 -2.6586 -1.2075 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0541 -2.3279 0.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0585 -2.4807 -0.7889 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9264 -1.1462 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 25 1 0 0 0 0
3 28 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 26 1 0 0 0 0
5 29 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 16 2 0 0 0 0
9 11 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
10 39 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 26 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[4-[5-(3,4-dichlorophenyl)-3-(2-methoxyethoxy)-1,2,4-triazol-1-yl]phenyl]acetamide
4.2 InChl
InChI=1S/C19H17Cl3N4O3/c1-28-8-9-29-19-24-18(12-2-7-15(21)16(22)10-12)26(25-19)14-5-3-13(4-6-14)23-17(27)11-20/h2-7,10H,8-9,11H2,1H3,(H,23,27)
4.3 InChlKey
TWJGQZBSEMDPQP-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=NN(C(=N1)C2=CC(=C(C=C2)Cl)Cl)C3=CC=C(C=C3)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
