3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-6.3635 -1.1610 -0.7006 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0730 -0.4599 -0.0498 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4490 -1.8428 0.4695 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5967 0.2581 0.0675 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6774 -0.1997 0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9871 -0.0828 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0130 0.4021 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0380 -0.9013 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1929 1.2568 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3236 -0.3683 -0.3231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9429 1.4125 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4475 -0.8980 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6321 -0.6445 0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4784 1.7898 0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5438 0.9773 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3072 1.1228 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8120 -1.1877 0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7419 -0.1772 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5904 0.7039 -0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 -1.9502 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3996 1.9160 0.7909 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6198 2.4303 -0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7463 -1.7051 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 2.8355 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5408 1.4043 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0215 1.9187 -0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1447 -2.2023 0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3085 1.7524 -0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7286 1.2360 -0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1776 -0.6289 -0.7115 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5698 0.3547 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 30 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 13 2 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 19 2 3 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 14 2 0 0 0 0
9 21 1 0 0 0 0
10 15 2 0 0 0 0
11 16 1 0 0 0 0
11 22 1 0 0 0 0
12 17 2 0 0 0 0
12 23 1 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 18 2 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
19 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-N-[(4-hydroxyphenyl)methylideneamino]benzamide
4.2 InChl
InChI=1S/C14H12N2O3/c17-12-6-4-10(5-7-12)9-15-16-14(19)11-2-1-3-13(18)8-11/h1-9,17-18H,(H,16,19)
4.3 InChlKey
LCINOUYOWVTACX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)C(=O)NN=CC2=CC=C(C=C2)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
