3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
5.0645 2.6451 1.9112 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 2.8187 -0.7512 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5187 -0.5570 -1.5936 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8957 2.3549 -0.5479 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9777 -1.6359 0.4075 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4311 -1.6168 1.6340 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1523 -1.2863 1.4907 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4304 -0.5590 0.5739 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3710 -1.9669 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0668 -1.3190 -0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2480 -0.7618 0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0868 -1.1004 0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3818 -1.2612 -1.9896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4184 -0.7191 -0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2694 0.2772 0.9379 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0378 -0.6868 -1.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7583 -0.1853 0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4132 0.5621 -0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0807 1.3909 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8491 0.4269 -1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 0.0793 -0.9271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6307 -0.0762 1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5407 0.4530 -1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9582 0.2976 1.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8705 1.4658 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8330 0.9601 -0.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4480 -2.6940 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7111 -2.4866 1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5669 -0.2264 -2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2582 -1.8549 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 -1.6492 -2.5897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6613 0.2158 1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0308 -1.4886 -1.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 -0.7313 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4581 0.4687 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6007 0.0171 -1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2896 -0.2791 2.4596 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8857 0.6571 -2.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6264 0.3801 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2557 0.4121 -1.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4541 0.7473 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8312 2.5742 -0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 25 1 0 0 0 0
3 14 2 0 0 0 0
4 26 1 0 0 0 0
4 42 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
8 34 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
15 19 1 0 0 0 0
15 32 1 0 0 0 0
16 20 2 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
18 26 1 0 0 0 0
19 25 2 0 0 0 0
20 25 1 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
21 36 1 0 0 0 0
22 24 2 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
4.2 InChl
InChI=1S/C18H16Cl2N4O2/c1-11-17(18(26)21-14-5-2-12(10-25)3-6-14)22-23-24(11)9-13-4-7-15(19)16(20)8-13/h2-8,25H,9-10H2,1H3,(H,21,26)
4.3 InChlKey
QQRGSFYTPBYCFD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(N=NN1CC2=CC(=C(C=C2)Cl)Cl)C(=O)NC3=CC=C(C=C3)CO
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
