3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
0.4045 -2.0953 2.4048 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2870 -1.1419 -1.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3612 3.4014 0.3936 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1657 1.5825 -0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1033 0.3496 -0.0535 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1277 1.2159 -0.0567 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 -0.9507 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 -0.9359 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2132 0.8035 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3139 -2.0967 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1642 0.3783 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5276 0.8357 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1936 0.0232 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5318 2.0322 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7619 -2.6401 1.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6959 -2.6746 -1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 0.0657 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 0.4780 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8500 2.4871 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8399 1.7099 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8239 2.0675 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5917 -3.7615 1.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5259 -3.7958 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -4.3391 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8635 0.5275 -0.5353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 2.5292 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1597 1.7593 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2137 2.1852 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0188 -0.8512 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7837 2.6545 0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3432 -2.2753 -2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2635 -0.1258 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0622 3.4510 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 2.6872 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9444 -4.1899 2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8205 -4.2478 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6193 -5.2125 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6686 -0.0612 -0.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3713 3.4874 1.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1844 2.1187 0.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1887 -1.3380 2.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1185 -1.5236 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2908 3.7131 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 41 1 0 0 0 0
2 17 1 0 0 0 0
2 42 1 0 0 0 0
3 28 1 0 0 0 0
3 43 1 0 0 0 0
4 28 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 11 2 0 0 0 0
7 8 2 0 0 0 0
7 11 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 15 1 0 0 0 0
10 16 2 0 0 0 0
11 12 1 0 0 0 0
12 17 1 0 0 0 0
12 21 2 0 0 0 0
13 18 1 0 0 0 0
13 29 1 0 0 0 0
14 19 2 0 0 0 0
14 30 1 0 0 0 0
15 22 2 0 0 0 0
16 23 1 0 0 0 0
16 31 1 0 0 0 0
17 25 2 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
21 34 1 0 0 0 0
22 24 1 0 0 0 0
22 35 1 0 0 0 0
23 24 2 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
26 27 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
4.2 InChl
InChI=1S/C21H15N3O4/c25-17-7-3-1-5-15(17)19-22-20(16-6-2-4-8-18(16)26)24(23-19)14-11-9-13(10-12-14)21(27)28/h1-12,25-26H,(H,27,28)
4.3 InChlKey
BOFQWVMAQOTZIW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=C(C=C4)C(=O)O)O
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
