3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
5.6323 1.1781 -0.0889 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.2663 1.0423 -2.3617 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.0502 1.0948 2.3828 F 0 0 0 0 0 0 0 0 0 0 0 0
6.7544 0.4495 -0.6641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2322 2.4571 -0.6586 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5177 -0.8612 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -2.4201 -0.0186 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3514 -1.3865 0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0498 -1.0287 -0.0041 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2650 -3.3027 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9096 1.3859 1.5843 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 -3.3650 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0491 -1.5465 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 0.1215 -0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3084 -2.1064 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8460 -0.1834 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4185 -1.2623 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9563 0.6609 -0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 -2.2165 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1636 1.0317 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3701 -0.4324 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4574 -2.7547 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1212 1.7090 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0109 1.7355 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9263 3.0899 -1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8161 3.1165 1.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7737 3.7937 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 -3.1824 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 0.2927 -0.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1997 -3.3939 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 -1.7041 -0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7968 1.7356 -0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8932 3.6169 -2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6972 3.6642 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7376 0.9333 1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6957 2.3041 1.9925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 4.8689 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5436 -2.8576 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7434 -4.3769 0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 5 2 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 23 1 0 0 0 0
3 24 1 0 0 0 0
6 21 2 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 19 2 0 0 0 0
10 19 1 0 0 0 0
10 22 2 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 22 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 33 1 0 0 0 0
26 27 1 0 0 0 0
26 34 1 0 0 0 0
27 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[5-amino-1-(2,6-difluorobenzoyl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
4.2 InChl
InChI=1S/C15H12F2N6O3S/c16-10-2-1-3-11(17)12(10)13(24)23-14(18)21-15(22-23)20-8-4-6-9(7-5-8)27(19,25)26/h1-7H,(H2,19,25,26)(H3,18,20,21,22)
4.3 InChlKey
KDKUVYLMPJIGKA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C(=C1)F)C(=O)N2C(=NC(=N2)NC3=CC=C(C=C3)S(=O)(=O)N)N)F
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
