3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
-2.0637 0.2198 -0.3402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4305 -1.8769 0.3512 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4790 0.7489 -0.1849 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0762 -0.4143 -0.6376 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 -1.0762 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 0.3373 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2427 -1.2530 -0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6304 -0.1500 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9276 2.1288 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3971 -0.0400 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 1.1836 -0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1652 -0.7939 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6876 0.9861 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8461 -1.8256 0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -1.3062 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1180 0.3729 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 1.0337 0.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 -1.0237 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -2.2983 -0.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1677 0.5156 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1622 -0.2530 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3453 0.2280 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3464 -1.1433 -0.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5073 2.2489 0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 2.8103 0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 2.4553 -0.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3776 -0.2524 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7970 -0.9103 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8208 2.0593 0.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2446 1.4072 -1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7246 0.8002 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 1.8798 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1546 0.1383 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propyl N-[3-(dimethylamino)propyl]carbamate
4.2 InChl
InChI=1S/C9H20N2O2/c1-4-8-13-9(12)10-6-5-7-11(2)3/h4-8H2,1-3H3,(H,10,12)
4.3 InChlKey
WZZLDXDUQPOXNW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCOC(=O)NCCCN(C)C
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
