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
1.8141 0.6399 0.0303 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1611 0.9432 1.5791 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7511 1.6993 0.1965 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3873 0.2987 -0.5876 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4996 1.3769 -1.0179 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 3.0265 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3112 1.6596 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 1.8491 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7245 2.9357 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8188 0.2498 -0.3699 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1712 -0.7866 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6585 -2.1717 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0753 -0.0403 -1.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5053 0.6513 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3890 -2.5614 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4548 -3.0607 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0840 -3.8399 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9816 -4.3393 -0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7123 -4.7289 -0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7854 0.9915 1.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1546 0.9276 0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7013 2.0584 -0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8807 -0.2628 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9740 1.9985 -0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1534 -0.3224 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7000 0.8081 -0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 1.9254 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5021 0.3073 -1.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 3.2566 1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8008 3.8144 -0.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8361 2.0111 0.9103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0075 2.3642 -0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5064 1.0290 -0.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4239 2.2285 -1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1401 3.8937 0.0414 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2380 2.6452 1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2781 -0.0687 -1.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8034 -0.4880 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2610 -0.8479 0.8332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3681 0.6683 -2.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1611 0.0004 -2.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2585 -1.0531 -2.1775 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2383 -1.8951 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -2.7677 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0704 -4.1451 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6013 -5.0313 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3442 -5.7247 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5840 2.0035 1.3952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7161 0.2977 1.8696 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 2.9909 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 -1.1511 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3995 2.8786 -1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7185 -1.2495 -0.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6908 0.7615 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 14 2 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 9 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 10 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 11 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 15 2 0 0 0 0
12 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
20 48 1 0 0 0 0
20 49 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 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-methyl-N-[(2S)-1-phenyl-3-pyrrolidin-1-ylpropan-2-yl]carbamate
4.2 InChl
InChI=1S/C22H28N2O2/c1-23(22(25)26-18-20-12-6-3-7-13-20)21(17-24-14-8-9-15-24)16-19-10-4-2-5-11-19/h2-7,10-13,21H,8-9,14-18H2,1H3/t21-/m0/s1
4.3 InChlKey
CDSVRPAMPSFOCI-NRFANRHFSA-N
4.4 Canonical SMILES
CN(C(CC1=CC=CC=C1)CN2CCCC2)C(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CN([C@@H](CC1=CC=CC=C1)CN2CCCC2)C(=O)OCC3=CC=CC=C3
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
