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
0.6527 -3.3235 1.2159 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -2.3218 0.5019 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3977 4.1112 -0.7827 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5860 2.2963 -2.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3290 0.4269 0.3157 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8904 0.9657 0.4658 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -1.1884 -0.2944 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2491 -0.8536 -0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4740 1.1617 0.6143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3894 -1.7007 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6654 -0.0514 0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7602 2.3519 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1011 0.0318 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3398 0.6902 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5567 -2.9059 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 -1.2988 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 3.0708 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8869 -1.1015 0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4921 1.4091 1.9194 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7061 1.2669 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7784 2.5994 1.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6656 -3.7092 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4399 -2.1022 -1.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6072 -3.3075 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8797 2.8778 -1.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2778 -0.9996 0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0971 1.3689 -0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8830 0.2357 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1301 -0.2269 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2154 -0.3705 -1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1518 3.9982 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1649 1.0437 2.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1207 2.1667 -0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6756 3.1589 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 -4.6508 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1716 -1.7907 -2.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 -3.9331 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 -1.8737 0.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5686 2.3301 -0.3739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9660 0.3151 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9406 -4.1786 1.5788 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0270 -2.9814 0.6224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1943 4.4577 -1.4840 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 18 1 0 0 0 0
2 42 1 0 0 0 0
3 25 1 0 0 0 0
3 43 1 0 0 0 0
4 25 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 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
13 18 1 0 0 0 0
13 20 2 0 0 0 0
14 19 1 0 0 0 0
14 29 1 0 0 0 0
15 22 2 0 0 0 0
16 23 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 26 2 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 27 1 0 0 0 0
20 33 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
26 28 1 0 0 0 0
26 38 1 0 0 0 0
27 28 2 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
4.2 InChl
InChI=1S/C21H15N3O4/c25-17-11-5-2-8-14(17)19-22-20(15-9-3-6-12-18(15)26)24(23-19)16-10-4-1-7-13(16)21(27)28/h1-12,25-26H,(H,27,28)
4.3 InChlKey
PDBKAEPAMFPDAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C2=NN(C(=N2)C3=CC=CC=C3O)C4=CC=CC=C4C(=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
