3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
1.5090 1.6817 0.4146 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -0.9022 -0.2101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3577 1.3610 1.0420 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0449 -0.1801 -0.4810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2614 -2.3095 -0.4898 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 0.7017 0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9971 -0.5951 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7208 0.0089 0.0547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3135 -1.2879 -0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7694 1.0037 0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0455 -1.5900 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 2.8191 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7009 -2.2365 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1331 0.3563 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8593 3.3954 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1129 -2.2267 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0693 2.0206 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 -2.6017 -0.6216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0963 2.5453 -1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7922 3.5670 -0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0541 -2.6656 0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6577 -2.8580 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2520 -2.1221 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -3.2444 -0.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8606 4.2783 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2518 3.6756 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 2.6518 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 -3.2381 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8069 -1.8052 -0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1767 -1.5979 1.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3100 1.5888 1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 31 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 17 1 0 0 0 0
11 18 1 0 0 0 0
12 15 1 0 0 0 0
12 19 1 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4,5-diethoxybenzoic acid
4.2 InChl
InChI=1S/C11H15NO4/c1-3-15-9-5-7(11(13)14)8(12)6-10(9)16-4-2/h5-6H,3-4,12H2,1-2H3,(H,13,14)
4.3 InChlKey
KXEWHLXSXBEBMU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C(C(=C1)C(=O)O)N)OCC
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
