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
-0.2481 -1.4994 -1.7715 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 -0.9265 1.0095 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 -2.5375 2.5651 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1301 1.9713 0.5258 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 -1.3130 1.6247 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 2.5635 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 3.0821 1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4618 3.8710 -0.6565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 4.2100 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 0.8870 1.4413 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1210 -0.2743 0.7041 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0061 -0.8430 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7817 -1.9792 2.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 -1.4079 -1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3770 -0.7754 -0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6364 -1.6624 1.7948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3048 -1.9206 -2.5076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2239 -1.2883 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6880 -1.8609 -2.3367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 -1.2296 1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 -0.3369 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1138 0.8938 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9086 -0.7480 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8351 1.7239 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6299 0.0822 -1.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0930 1.3181 -1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5096 1.9547 -0.8826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1577 2.7726 0.6622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3021 3.3682 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 2.8508 1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7074 4.6626 -0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 3.7479 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 4.2457 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5951 5.1836 0.6690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7041 0.5893 1.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 1.2482 2.2217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2342 0.1538 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3561 -1.2598 2.9550 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3536 -2.7029 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4307 -2.5337 1.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8586 -0.3786 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9030 -2.3704 -3.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 -1.2496 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3475 -2.2619 -3.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0517 -2.2822 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2032 -1.0766 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9161 1.2209 1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 -1.7092 -1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1950 2.6866 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8309 -0.2336 -2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6543 1.9646 -2.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 1 0 0 0 0
12 15 2 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 2 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 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-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C21H25ClN2O2/c1-23(21(25)26-16-17-9-3-2-4-10-17)20(15-24-13-7-8-14-24)18-11-5-6-12-19(18)22/h2-6,9-12,20H,7-8,13-16H2,1H3
4.3 InChlKey
CWZVLSCPBKADAJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(CN1CCCC1)C2=CC=CC=C2Cl)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
