3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 0 0 0 0 0 0999 V2000
0.3228 -1.0400 1.5852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8653 -0.0599 -0.0228 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2415 0.7861 0.2733 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0224 0.1982 -0.9225 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4447 -0.0640 -0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6173 -0.9197 -0.9361 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3946 1.3030 -0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 0.8043 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0805 -2.3409 -0.9193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8550 1.3336 0.3668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6480 -0.1531 0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0594 -0.0597 0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0579 -0.5236 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3287 0.4871 -0.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3838 -0.4369 0.7552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6545 0.5738 -1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6821 0.1118 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2793 0.2851 -1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0188 -1.0704 -0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 -0.9950 -0.6209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6076 -0.5351 -1.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8933 1.9408 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 1.7708 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7883 0.4565 1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9261 1.8626 0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1406 -2.4411 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -2.7118 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7987 -3.0081 -1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5218 0.9541 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0261 0.7668 1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1603 2.3685 0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0901 1.5264 -0.3357 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8422 -0.9490 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5559 0.8269 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1758 -0.7995 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8740 0.9965 -2.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2392 0.5980 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7681 -0.1346 -0.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 17 1 0 0 0 0
4 37 1 0 0 0 0
4 38 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 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[2-(diethylamino)ethyl]benzamide
4.2 InChl
InChI=1S/C13H21N3O/c1-3-16(4-2)10-9-15-13(17)11-5-7-12(14)8-6-11/h5-8H,3-4,9-10,14H2,1-2H3,(H,15,17)
4.3 InChlKey
REQCZEXYDRLIBE-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC)CCNC(=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
