3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-4.2221 -0.2095 0.9067 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7277 0.3001 1.4772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6556 -0.8866 -0.5515 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 2.0058 -0.7255 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 1.7241 0.7392 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9416 2.8442 -0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2359 -0.2803 -0.9035 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8049 -1.2230 1.4891 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8559 -1.5368 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5443 -1.0648 0.4334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3654 -2.4576 2.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3435 -1.3583 -0.6018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2799 -2.3024 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -2.1239 -1.6881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3923 -2.5956 -1.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 1.2359 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2556 -0.1107 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0378 1.8417 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9124 2.9966 -0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6898 0.2130 0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3825 0.9749 1.1576 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7220 1.2484 0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5400 0.0061 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 0.7586 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2970 -0.6229 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2729 -0.4803 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9847 -2.1664 3.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5454 -3.0758 2.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9697 -3.0918 1.5580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2958 -2.6832 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6003 -2.3603 -2.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7223 -3.1919 -2.5848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 -1.1461 -1.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9993 0.8715 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8971 1.8992 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1012 2.6383 -2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 3.7789 -1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9192 1.3587 2.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2996 1.8423 1.6062 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9584 -0.3991 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3620 0.9594 -0.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 16 1 0 0 0 0
2 17 2 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 16 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 16 2 0 0 0 0
6 19 2 0 0 0 0
7 20 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
17 20 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]pyridine-2-carboxamide
4.2 InChl
InChI=1S/C17H17N5OS/c1-12(24-17-21-19-11-22(17)2)13-6-5-7-14(10-13)20-16(23)15-8-3-4-9-18-15/h3-12H,1-2H3,(H,20,23)
4.3 InChlKey
BOVJKQTZTZBOBN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C1=CC(=CC=C1)NC(=O)C2=CC=CC=N2)SC3=NN=CN3C
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
