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
6.3632 -2.3422 1.1489 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8082 -0.3009 -1.2911 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1509 0.3535 -3.3799 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1001 2.2317 0.7097 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1747 0.8641 -1.5379 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 2.6522 0.0725 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3119 2.4505 2.1404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4117 2.0779 0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7321 1.9486 2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0552 2.9568 0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3414 2.1897 0.5184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3661 0.7814 -0.1054 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6224 -0.0030 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2166 1.5610 -2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8284 0.6657 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5732 -1.3948 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0516 0.3067 -2.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9853 -0.0574 0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7300 -2.1177 0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9360 -1.4491 0.7926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9804 -0.8927 -1.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8025 -1.5080 -0.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1895 -1.5823 -0.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1797 -2.0062 0.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9540 -2.1545 0.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9443 -2.5784 1.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3313 -2.6526 1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4461 2.2635 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4354 3.7459 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6005 1.8964 2.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 3.5136 2.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 2.7269 1.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7417 1.0930 0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7304 0.8981 2.6695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2511 2.5285 3.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1128 3.9708 0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0250 3.0867 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4724 2.1099 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1672 2.8205 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 0.2242 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1521 0.9983 -2.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9283 1.6340 -3.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3608 2.5772 -1.9226 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 1.7434 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6405 -1.9279 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9194 0.4760 0.8687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6769 -3.2018 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 -0.1109 -2.3743 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -1.6716 -2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6859 -1.1987 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1006 -1.9733 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0340 -2.2123 0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4595 -2.9686 2.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 -3.0985 2.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 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
18 46 1 0 0 0 0
19 20 1 0 0 0 0
19 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-(4-chlorophenyl)-3-pyrrolidin-1-ylpropyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C22H27ClN2O2/c1-24(22(26)27-17-18-7-3-2-4-8-18)21(13-16-25-14-5-6-15-25)19-9-11-20(23)12-10-19/h2-4,7-12,21H,5-6,13-17H2,1H3
4.3 InChlKey
ZGRRONMCJIREIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(CCN1CCCC1)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
