3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-2.7849 1.6722 -1.2601 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7714 2.2793 0.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3765 1.5478 1.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7109 0.0161 0.1400 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5765 -0.3480 -0.0536 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0601 -0.3846 -0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6754 -0.7633 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5699 0.8189 -0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 0.0236 0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8790 -1.2431 0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 1.1640 -0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0059 0.9371 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3902 -2.0595 -1.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2079 -0.8981 0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 0.4876 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2256 -1.3460 0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7178 0.3055 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3072 0.4811 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5270 -1.8021 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5678 -0.8886 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 -2.1823 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3093 2.0987 -0.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7962 -1.8382 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8506 -2.7569 -0.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3213 -2.5332 -1.3903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8453 -1.5659 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4485 -2.0893 0.3047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 0.5742 0.6286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7628 -1.2008 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 1.1814 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 -2.8685 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5812 -1.2438 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3098 2.4515 -1.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6104 2.7523 -0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 34 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
5 15 1 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
7 13 1 0 0 0 0
8 11 2 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 14 1 0 0 0 0
10 21 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
12 18 2 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
16 19 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-hydroxy-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]benzamide
4.2 InChl
InChI=1S/C15H14N2O3/c1-10(11-6-2-4-8-13(11)18)16-17-15(20)12-7-3-5-9-14(12)19/h2-9,18-19H,1H3,(H,17,20)/b16-10+
4.3 InChlKey
LQGMBUGEAAGJKW-MHWRWJLKSA-N
4.4 Canonical SMILES
CC(=NNC(=O)C1=CC=CC=C1O)C2=CC=CC=C2O
4.5 lsomeric SMILES
C/C(=N\NC(=O)C1=CC=CC=C1O)/C2=CC=CC=C2O
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
