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
1.7324 -3.2717 -3.1249 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.5571 -0.6939 1.2084 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 -1.9067 3.0930 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9625 2.1954 0.2293 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6232 -0.8352 1.9689 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7767 2.5860 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5682 3.4548 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2753 3.7607 -1.3616 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4549 4.3294 -0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6412 1.3213 1.3477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0324 -0.0028 0.8584 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9856 -0.7524 -0.0507 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6835 -1.2738 2.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4705 -1.5647 -1.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3482 -0.6055 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 -1.2020 2.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3485 -2.2538 -1.8814 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2260 -1.2945 -0.7015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7263 -2.1184 -1.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9434 -1.0286 1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7115 -0.3942 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2360 0.8835 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8915 -1.0893 -0.9698 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9499 1.4735 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6054 -0.4992 -2.0129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1345 0.7822 -1.8585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4069 1.7982 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 2.9144 0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0110 3.9118 1.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6105 3.3273 0.9698 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4898 4.5085 -1.5106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6133 3.4264 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3665 4.2660 -1.1846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 5.3805 -0.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 1.1846 1.9720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 1.8103 2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1535 0.2426 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1985 -0.4177 3.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -1.8537 3.6999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3873 -1.9253 2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3961 -1.6680 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7937 -0.0053 0.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2989 -1.1952 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4223 -2.6505 -2.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0647 -2.1187 1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3182 -0.6696 2.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0958 1.4320 1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 -2.0868 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3611 2.4715 -0.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7485 -1.0369 -2.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6898 1.2417 -2.6709 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 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
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 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-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-8-3-2-4-9-17)20(15-24-12-5-6-13-24)18-10-7-11-19(22)14-18/h2-4,7-11,14,20H,5-6,12-13,15-16H2,1H3
4.3 InChlKey
BITLFFDWVWGZFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(CN1CCCC1)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
