3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-1.1586 0.9622 0.3422 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1711 2.1619 -1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9894 -1.2684 0.1045 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5490 -1.4434 0.3297 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7782 -0.2595 -0.2967 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7254 -0.3724 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3180 -1.5630 1.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3469 0.1669 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4455 -1.0122 -1.1567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2709 -1.1380 -1.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7325 0.0632 1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8310 -1.1160 -1.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 2.0916 -0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4746 -0.5782 0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0581 3.3052 0.5478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2209 -2.3825 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9934 -0.1670 -1.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2794 -1.8212 2.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5705 -0.6398 2.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9344 -2.3653 2.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4815 -2.0833 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 0.6485 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9526 -1.4359 -2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7470 -1.8834 -1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0654 -0.1310 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3437 -1.2964 -1.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2332 0.4761 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 -1.6163 -1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 -0.6604 0.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7610 3.2409 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1433 3.4038 0.4632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5937 4.1938 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 10 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 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 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(methylamino)-1-phenylpropyl] acetate
4.2 InChl
InChI=1S/C12H17NO2/c1-9(13-3)12(15-10(2)14)11-7-5-4-6-8-11/h4-9,12-13H,1-3H3
4.3 InChlKey
WCDSTFHSWVDGPD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C(C1=CC=CC=C1)OC(=O)C)NC
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
