3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-2.9883 -2.1408 -0.3607 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9871 -2.1408 0.3610 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5888 0.2554 -0.7743 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5879 0.2554 0.7751 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 0.2562 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 0.2561 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6123 -0.9440 -0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6111 -0.9441 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 1.4719 -0.1785 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5849 1.4718 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9494 -0.9282 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9481 -0.9284 -0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9229 1.4875 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9218 1.4874 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6047 0.2876 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6035 0.2873 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7196 0.2548 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 0.2550 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0643 2.4128 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 2.4121 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4931 -1.8555 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 -1.8556 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4331 2.4341 0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 2.4339 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6458 0.3000 0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6445 0.2996 -0.7295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9558 0.2544 1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 0.2547 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -2.8592 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6154 -2.8594 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 29 1 0 0 0 0
2 8 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 17 2 0 0 0 0
4 6 1 0 0 0 0
4 18 2 0 0 0 0
5 7 1 0 0 0 0
5 9 2 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 14 1 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 15 2 0 0 0 0
13 23 1 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(2-hydroxyphenyl)iminoethylideneamino]phenol
4.2 InChl
InChI=1S/C14H12N2O2/c17-13-7-3-1-5-11(13)15-9-10-16-12-6-2-4-8-14(12)18/h1-10,17-18H
4.3 InChlKey
FZKAPSZEPRQQGK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)N=CC=NC2=CC=CC=C2O)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