3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 0 0 0 0 0 0999 V2000
-0.8834 -1.7943 -0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.4713 0.9087 0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4896 -1.1404 0.0052 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9378 2.4430 -1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8963 2.6153 1.0632 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4014 0.1353 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5659 -0.5525 -0.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5196 0.5987 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -0.3699 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8815 -0.1053 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9898 0.3607 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0894 0.8274 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7891 -0.5698 -0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3986 0.0804 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9797 -0.3664 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0907 0.4628 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6188 0.1986 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1143 -1.7469 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3665 -0.1013 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3901 -2.3108 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5161 -1.4880 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9673 1.9146 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4525 1.2720 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4573 1.2265 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3927 -1.0008 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3952 -1.0447 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9320 -0.7505 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9426 -0.7767 0.8436 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9190 0.9787 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9203 1.0285 -0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0769 1.4507 -0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0456 1.4773 0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4370 1.1500 0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5237 1.2990 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2578 -2.4146 -0.0088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2520 0.5292 0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3170 0.4119 0.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5071 -3.3906 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5094 -1.9271 0.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 3.4203 -1.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 14 2 0 0 0 0
4 22 1 0 0 0 0
4 40 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 17 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 22 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(E)-(6-carboxyhexanoylhydrazinylidene)methyl]benzoic acid
4.2 InChl
InChI=1S/C15H18N2O5/c18-13(8-2-1-3-9-14(19)20)17-16-10-11-6-4-5-7-12(11)15(21)22/h4-7,10H,1-3,8-9H2,(H,17,18)(H,19,20)(H,21,22)/b16-10+
4.3 InChlKey
ABKJCDILEUEJSH-MHWRWJLKSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=NNC(=O)CCCCCC(=O)O)C(=O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)/C=N/NC(=O)CCCCCC(=O)O)C(=O)O
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
