3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-0.2193 -0.1098 -0.1047 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5638 -2.1379 -0.8613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8926 0.1941 -0.0787 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8920 1.1504 0.4932 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4971 0.5861 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7871 1.2948 0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2049 -0.9951 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5611 -0.5395 -0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4769 2.5398 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6339 -1.4530 0.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7488 -1.0108 -0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0990 -0.4432 -0.1854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1286 -1.2953 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 0.9187 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 0.6112 0.2646 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3975 -0.7621 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5516 1.4516 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 0.8792 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 1.4452 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8254 1.0391 0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7387 1.5334 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5969 -1.8496 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0371 -0.8338 1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7153 -0.8049 -1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6841 -1.4294 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5751 3.0538 -0.1894 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3740 2.3148 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2994 3.2570 -0.4339 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3672 -0.8104 0.9730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8722 -1.5057 -0.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7711 -2.4585 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 -2.3658 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4797 1.5923 -0.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2132 -1.4273 0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7046 2.5232 -0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0453 2.1464 0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6587 0.5420 0.7479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 11 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 15 1 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(diethylamino)ethyl 4-aminobenzoate
4.2 InChl
InChI=1S/C13H20N2O2/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3
4.3 InChlKey
MFDFERRIHVXMIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N
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
