3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
3.4706 -0.2323 -0.1416 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0462 1.5547 -0.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1892 -0.4811 -1.6982 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8736 0.3213 0.5119 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9057 2.4878 0.8163 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 2.0769 0.4757 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1286 0.2917 0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 1.4223 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 -0.9893 0.4273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3036 1.3805 1.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1394 0.7758 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2787 0.9768 -0.1169 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0851 -1.4655 -0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 -1.8008 1.5543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8070 0.5415 -1.3322 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0139 0.8224 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5563 -2.7758 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0413 -3.1111 1.4701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0706 -0.0480 -1.3724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5342 -3.5986 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0342 0.6983 -2.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 0.2328 1.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8059 -0.2023 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8641 0.9413 -0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1085 0.1808 -0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5401 0.4400 1.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5375 2.2103 1.8229 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1034 -0.8354 -1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8104 -1.4329 2.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6569 1.1748 2.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9399 -3.1552 -1.8090 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -3.7516 2.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4950 -0.3935 -2.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9011 -4.6187 0.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5646 1.6861 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2595 -0.0708 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6813 0.6068 -3.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8535 0.1188 1.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7902 -0.6601 -0.2284 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6562 1.6801 -1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9940 1.4649 0.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0147 -0.1796 0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0448 0.8398 1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 24 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 25 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
6 11 2 0 0 0 0
7 25 1 0 0 0 0
7 42 1 0 0 0 0
7 43 1 0 0 0 0
8 10 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 2 0 0 0 0
15 21 1 0 0 0 0
16 22 1 0 0 0 0
16 30 1 0 0 0 0
17 20 2 0 0 0 0
17 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 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
2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
4.2 InChl
InChI=1S/C18H18N4O2S/c1-13-7-5-6-10-15(13)24-11-17-20-21-18(25-12-16(19)23)22(17)14-8-3-2-4-9-14/h2-10H,11-12H2,1H3,(H2,19,23)
4.3 InChlKey
DRZJLOOZLBTLAL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1OCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)N
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
