3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-1.2287 -3.0417 1.5922 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8034 -0.9978 0.9925 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6322 0.9108 0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2656 2.9884 -0.4409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 0.3622 -0.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5575 1.2771 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4093 -0.8343 -0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0980 -0.8902 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7565 0.7414 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 -2.0883 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6422 0.5025 -0.0819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9781 1.0293 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7210 -0.1346 0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1337 1.9977 -0.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 -3.1244 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5587 -2.2004 -1.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4402 1.5015 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0628 0.2454 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4756 2.3777 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0177 0.2675 0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2271 2.3206 -0.4674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3820 -4.2727 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3343 -3.3488 -1.6616 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2459 -4.3850 -0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3064 0.7969 0.5988 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5158 2.8501 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8394 1.8969 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5555 2.0883 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0358 1.1821 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7380 -0.0181 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4879 -1.0712 0.8776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 2.6980 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6323 -1.4140 -2.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7762 -0.4587 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7488 3.3599 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4394 2.9363 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 -5.0882 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0042 -3.4377 -2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 -5.2793 -0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1265 0.2153 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7104 3.8549 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5589 2.5005 0.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1496 -3.8543 2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6422 -1.3634 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4238 1.3765 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2020 2.0625 1.1867 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3458 -0.2354 2.1538 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5639 -0.9102 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8153 0.1553 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 43 1 0 0 0 0
2 20 1 0 0 0 0
2 44 1 0 0 0 0
3 27 1 0 0 0 0
3 29 1 0 0 0 0
4 27 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 20 1 0 0 0 0
12 21 2 0 0 0 0
13 18 1 0 0 0 0
13 31 1 0 0 0 0
14 19 2 0 0 0 0
14 32 1 0 0 0 0
15 22 2 0 0 0 0
16 23 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 25 2 0 0 0 0
21 26 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
23 24 2 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
25 28 1 0 0 0 0
25 40 1 0 0 0 0
26 28 2 0 0 0 0
26 41 1 0 0 0 0
28 42 1 0 0 0 0
29 30 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoate
4.2 InChl
InChI=1S/C23H19N3O4/c1-2-30-23(29)15-11-13-16(14-12-15)26-22(18-8-4-6-10-20(18)28)24-21(25-26)17-7-3-5-9-19(17)27/h3-14,27-28H,2H2,1H3
4.3 InChlKey
DBCPWOQZLXYJNM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CC=C(C=C1)N2C(=NC(=N2)C3=CC=CC=C3O)C4=CC=CC=C4O
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
