3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
4.9789 -2.5049 -2.7253 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.6792 -0.8840 1.0613 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2397 -2.1995 2.8780 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6960 2.2670 0.4504 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4705 -0.9521 1.9133 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 2.6413 -0.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 3.5257 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9838 3.8988 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0913 4.4781 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3805 1.2986 1.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8758 -0.0205 0.8830 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9118 -0.6471 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5153 -1.3917 2.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2536 -0.4347 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4907 -1.4170 -1.0975 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8522 -1.4090 2.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2072 -1.0122 -0.6078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4441 -1.9946 -1.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8025 -1.7921 -1.6912 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 -1.3074 1.1065 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 -0.6406 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4113 0.5898 0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8882 -1.2588 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1140 1.2099 -0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5909 -0.6385 -2.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2037 0.5957 -2.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2310 1.8824 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3428 2.8744 0.2947 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2378 3.4374 1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5845 3.8896 1.8250 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1613 4.6084 -1.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 3.6557 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0306 4.5109 -0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8596 5.4970 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 1.1696 2.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 1.6961 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0106 0.2151 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 -0.5404 3.3599 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0868 -2.0529 3.5985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2802 -1.9619 2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6274 0.1346 1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4354 -1.5815 -1.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2623 -0.8518 -0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 -2.6003 -2.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0999 -2.3980 1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4847 -1.0403 2.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3454 1.0783 1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 -2.2187 -1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 2.1713 -0.6476 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6601 -1.1162 -3.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7503 1.0788 -2.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
17 19 2 0 0 0 0
17 43 1 0 0 0 0
18 19 1 0 0 0 0
18 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 2 0 0 0 0
23 48 1 0 0 0 0
24 26 2 0 0 0 0
24 49 1 0 0 0 0
25 26 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[1-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-7-3-2-4-8-17)20(15-24-13-5-6-14-24)18-9-11-19(22)12-10-18/h2-4,7-12,20H,5-6,13-16H2,1H3
4.3 InChlKey
NKFRUBGRRCMOOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(CN1CCCC1)C2=CC=C(C=C2)Cl)C(=O)OCC3=CC=CC=C3
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
