3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
1.8297 0.8478 0.0301 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1798 1.1944 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2839 -5.7606 -0.3499 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7271 1.9530 0.1772 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3746 0.5113 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4787 1.6124 -1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1875 3.2914 0.5462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2877 1.8982 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8825 2.1019 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6909 3.2078 0.3266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8063 0.4778 -0.3610 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1661 -0.5341 0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6643 -1.9292 0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 0.1422 -1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5212 0.8773 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3975 -2.3193 0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 -2.8267 -0.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0664 -3.6068 0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -4.1143 -0.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7366 -4.5043 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 1.2115 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1725 1.1251 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8899 -0.0696 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7273 2.2393 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1621 -0.1499 -0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9995 2.1590 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7169 0.9644 -0.7272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0966 2.1406 -1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4895 0.5385 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7607 4.0632 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9456 3.5402 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9789 2.5847 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8095 2.2642 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3966 2.4675 -1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4877 1.2948 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2062 2.9396 1.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0994 4.1622 -0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2685 0.1441 -1.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7956 -0.2188 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2563 -0.5848 0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3536 0.8400 -2.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1708 0.1727 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2567 -0.8727 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2346 -1.6458 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4546 -2.5333 -0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0532 -3.9000 0.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6330 -4.8088 -1.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 2.2322 1.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 0.5351 1.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 -5.8581 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 -0.9452 0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1774 3.1749 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7205 -1.0802 -0.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4314 3.0264 -1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7073 0.9018 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 21 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 50 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 11 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 10 1 0 0 0 0
9 34 1 0 0 0 0
9 35 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
12 13 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 16 2 0 0 0 0
13 17 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
16 18 1 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 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 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-[(2S)-1-(4-hydroxyphenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylcarbamate
4.2 InChl
InChI=1S/C22H28N2O3/c1-23(22(26)27-17-19-7-3-2-4-8-19)20(16-24-13-5-6-14-24)15-18-9-11-21(25)12-10-18/h2-4,7-12,20,25H,5-6,13-17H2,1H3/t20-/m0/s1
4.3 InChlKey
AIGXWIJHPRPNMP-FQEVSTJZSA-N
4.4 Canonical SMILES
CN(C(CC1=CC=C(C=C1)O)CN2CCCC2)C(=O)OCC3=CC=CC=C3
4.5 lsomeric SMILES
CN([C@@H](CC1=CC=C(C=C1)O)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
