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
-1.5370 -2.5767 -0.5105 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.3717 0.0612 1.1333 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 -0.2671 3.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7585 2.4672 -0.6823 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7518 -0.7805 1.4963 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 3.8003 -1.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6932 2.6981 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6051 4.6101 -1.0618 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5107 3.8838 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6483 1.6083 -0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0775 0.1396 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9461 -0.8254 0.0627 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1664 -2.2519 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -1.2391 2.3179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -3.1045 -0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -2.7072 -0.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4453 -0.3223 2.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3409 -4.4122 -1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7198 -4.0150 -0.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6517 -4.8674 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6216 0.5401 1.6433 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5095 0.9132 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4808 2.2110 -0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3630 -0.0377 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3059 2.5579 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1880 0.3092 -1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1594 1.6070 -1.6474 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5958 4.2234 -0.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8658 3.7992 -2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 1.8350 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1749 2.9691 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0770 4.6285 -2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4209 5.6456 -0.7583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8113 4.5346 0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4205 3.5456 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8255 1.7325 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2486 1.8794 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9866 -0.0031 0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3660 -0.0724 -1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0676 -0.4508 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7534 -0.6128 2.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6060 -1.1707 3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0996 -2.2872 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.0883 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4805 -5.0892 -1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7402 -4.3713 -1.0644 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 -5.8860 -1.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0969 -0.2407 2.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4490 1.4122 2.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 2.9598 0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -1.0516 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2831 3.5680 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8527 -0.4311 -1.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8016 1.8770 -2.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 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 1 0 0 0 0
13 16 2 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 2 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 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-(2-chlorophenyl)-3-pyrrolidin-1-ylpropyl]-N-methylcarbamate
4.2 InChl
InChI=1S/C22H27ClN2O2/c1-24(22(26)27-17-18-9-3-2-4-10-18)21(13-16-25-14-7-8-15-25)19-11-5-6-12-20(19)23/h2-6,9-12,21H,7-8,13-17H2,1H3
4.3 InChlKey
HFKBWYUKRSNBLT-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C(CCN1CCCC1)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
