3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-2.1433 0.2067 -0.3500 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4260 -2.4611 0.3755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9802 2.4349 0.0249 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8752 0.1175 0.3360 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2226 1.3528 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5206 1.3115 1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3722 2.6132 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5834 1.8054 0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8416 2.6155 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7299 -0.2819 -0.4946 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8601 -0.8984 0.3324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 1.2191 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3515 -0.8609 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0418 -0.5940 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -0.0555 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3691 1.3781 0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2096 -2.1999 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1901 -1.9284 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0610 -2.7335 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 -3.0408 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3656 1.4257 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4649 2.0001 2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7622 0.3123 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 2.6272 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1627 3.4998 0.2600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3437 2.4053 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0961 0.9575 -0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9616 2.1378 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 3.6348 -0.8474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9661 -0.4289 -1.5592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5771 -1.0894 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2640 -1.8126 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3618 1.5176 0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5651 1.8447 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3164 0.9820 -0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8469 -0.0541 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0699 -2.8532 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1645 -3.7781 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2413 -2.2908 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0555 -3.4166 -0.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 -3.8780 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
4 36 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 35 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
4.2 InChl
InChI=1S/C16H21NO3/c1-19-14-7-6-11(12-9-16(18)17-10-12)8-15(14)20-13-4-2-3-5-13/h6-8,12-13H,2-5,9-10H2,1H3,(H,17,18)/t12-/m0/s1
4.3 InChlKey
HJORMJIFDVBMOB-LBPRGKRZSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)[C@H]2CC(=O)NC2)OC3CCCC3
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
