3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-0.7110 -1.4484 -0.0154 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4642 -3.6579 0.5151 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 0.8922 -0.1576 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 -2.4650 -0.3090 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8736 1.8591 -0.4131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 1.5554 0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6281 3.1742 -0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9187 2.9733 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4337 -0.3743 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8717 -1.2123 -0.7899 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2964 -3.5909 -0.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0151 -2.6048 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0849 -1.5238 0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7239 -0.1792 0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 0.7512 1.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3305 0.1401 -1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3058 2.0009 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9246 1.3898 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9124 2.3202 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1672 1.9218 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 1.6388 -1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8206 1.0815 0.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 1.5711 1.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 4.0130 -0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8641 3.3867 -1.5920 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7815 3.0833 -0.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0209 3.7080 1.0507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2581 -0.9372 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6889 -0.2294 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0740 -0.6728 -1.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6458 -1.4154 -1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6490 -3.7955 -1.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 -4.4869 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1413 -3.3252 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 -1.8287 1.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6044 -2.2776 -0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2399 0.5151 2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3446 -0.5754 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2956 2.7258 1.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3962 1.6388 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3747 3.2934 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 2 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-methyl-N-(2-pyrrolidin-1-ylethyl)carbamate
4.2 InChl
InChI=1S/C15H22N2O2/c1-16(11-12-17-9-5-6-10-17)15(18)19-13-14-7-3-2-4-8-14/h2-4,7-8H,5-6,9-13H2,1H3
4.3 InChlKey
JGABXAAXTUOSNH-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCN1CCCC1)C(=O)OCC2=CC=CC=C2
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
