3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-1.0948 -2.6526 -1.6363 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.6941 3.8227 -0.2164 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.5534 1.6793 0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 -0.7072 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7967 1.1183 0.1017 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4744 0.9565 0.3101 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9242 0.6722 -0.1471 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7452 2.0339 -0.2884 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 0.1412 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4699 -1.2589 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 -0.0765 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4639 2.2814 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3981 0.9133 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 -1.6839 1.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7773 -2.1877 -0.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7724 0.7053 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 0.1935 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1521 -1.2744 -0.8722 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3365 -0.4926 -0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5264 -1.4824 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6301 -3.0378 1.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5111 -3.5417 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9374 -3.9667 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0748 4.9715 -0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8984 2.8735 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9186 1.8326 0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 -0.9767 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2224 -1.8726 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 -0.2710 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9711 -2.4147 -1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1839 -3.3690 2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 -4.2648 -1.2678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -5.0207 0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6838 5.9897 -0.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5572 4.7119 -1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 4.9280 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8878 -1.5883 -0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4413 3.4044 0.3669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 2.6791 2.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6693 3.5347 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 19 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 17 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
13 16 1 0 0 0 0
13 26 1 0 0 0 0
14 21 1 0 0 0 0
14 27 1 0 0 0 0
15 22 2 0 0 0 0
15 28 1 0 0 0 0
16 19 2 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
20 30 1 0 0 0 0
21 23 2 0 0 0 0
21 31 1 0 0 0 0
22 23 1 0 0 0 0
22 32 1 0 0 0 0
23 33 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-2-methoxy-4-[(E)-(3-methylsulfanyl-5-phenyl-1,2,4-triazol-4-yl)iminomethyl]phenol
4.2 InChl
InChI=1S/C17H15BrN4O2S/c1-24-15-8-12(13(18)9-14(15)23)10-19-22-16(20-21-17(22)25-2)11-6-4-3-5-7-11/h3-10,23H,1-2H3/b19-10+
4.3 InChlKey
DARDDBZKGVEVKB-VXLYETTFSA-N
4.4 Canonical SMILES
COC1=C(C=C(C(=C1)C=NN2C(=NN=C2SC)C3=CC=CC=C3)Br)O
4.5 lsomeric SMILES
COC1=C(C=C(C(=C1)/C=N/N2C(=NN=C2SC)C3=CC=CC=C3)Br)O
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
