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
1.2233 0.6923 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 0.3126 0.8775 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4841 -1.4451 -0.5421 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7360 -3.0924 0.4786 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9840 0.8606 -0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 1.3265 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5487 0.5095 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4115 -0.2637 -1.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8761 1.5479 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -0.0131 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7311 -0.7006 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 1.1112 0.6226 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 -0.7681 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3371 1.6248 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4495 -0.9325 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6887 1.4604 -0.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2449 0.1817 -0.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9997 -0.4671 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2853 -1.9448 0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8013 1.1074 -1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4808 2.4139 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7248 -0.8094 -1.6649 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5542 2.4239 1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0443 -1.5790 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8565 1.6757 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9202 2.6273 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9066 -1.9180 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3086 2.3280 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2975 0.0541 -0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2215 -1.7808 0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6593 -0.0021 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 18 1 0 0 0 0
2 31 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 6 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 13 1 0 0 0 0
7 14 2 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
9 12 2 0 0 0 0
9 23 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 17 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
19 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2-formylphenoxy)methyl]benzoic acid
4.2 InChl
InChI=1S/C15H12O4/c16-9-13-3-1-2-4-14(13)19-10-11-5-7-12(8-6-11)15(17)18/h1-9H,10H2,(H,17,18)
4.3 InChlKey
HAMHSPLHZAFUHD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=O)OCC2=CC=C(C=C2)C(=O)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
