3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.7675 -3.7992 -0.7322 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.6801 -0.2410 1.2745 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0222 0.4399 3.3401 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 2.3023 -0.6880 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3082 0.9253 1.4634 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2848 2.5251 -2.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2320 2.7377 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 2.0378 -2.2652 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3411 2.1809 -0.8802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1671 3.0125 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4296 2.2309 -0.5996 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 0.8247 0.0284 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7174 0.0378 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 1.6295 2.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 -1.3554 -0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9144 0.7062 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1983 0.3778 2.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 -2.0803 -0.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0654 -0.0186 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 -1.4118 -0.9272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8393 -0.8257 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -1.4549 0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0689 -1.5269 0.9702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 -1.9673 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 -2.1116 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8735 -2.5519 -1.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2574 -2.6240 -1.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6055 1.9644 -2.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 3.5879 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3035 3.8323 0.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2942 2.3478 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2607 2.6192 -3.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7393 0.9856 -2.5729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6746 1.2023 -0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2110 2.8455 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1323 3.1465 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 4.0254 -0.6478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2743 2.8562 -0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 2.1461 -1.6913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 0.2664 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5023 2.6428 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1050 1.7106 3.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3022 1.0674 2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7381 -1.8754 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0084 1.7850 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9988 0.5011 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9246 -1.9634 -1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5337 -1.5954 2.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4025 -0.0377 2.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5459 -1.1321 1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0108 -1.9363 -0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 -2.1678 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4081 -2.9533 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8696 -3.0795 -1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 17 1 0 0 0 0
2 21 1 0 0 0 0
3 17 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 12 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 9 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 11 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 13 1 0 0 0 0
12 40 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 18 1 0 0 0 0
15 44 1 0 0 0 0
16 19 2 0 0 0 0
16 45 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 51 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[1-(3-chlorophenyl)-3-pyrrolidin-1-ylpropyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C22H27ClN2O2/c1-24(22(26)27-17-18-8-3-2-4-9-18)21(12-15-25-13-5-6-14-25)19-10-7-11-20(23)16-19/h2-4,7-11,16,21H,5-6,12-15,17H2,1H3
4.3 InChlKey
KXZRQSGJMOGMSI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(CCN1CCCC1)C2=CC(=CC=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
