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
-2.2269 0.1355 -0.3387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2637 -2.5420 0.4049 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0293 0.6346 0.4693 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1023 1.8435 -0.0812 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3894 1.2758 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6638 1.1274 1.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6634 2.5131 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7837 1.5211 0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 2.3855 -0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6667 0.0697 -0.5753 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7049 1.5673 -0.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8710 -0.4560 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3483 -0.6250 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0575 -0.5658 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1512 0.0787 -0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8365 0.7037 0.2175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3299 -1.9689 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0827 -1.9056 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1145 -2.6091 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8882 -3.1835 -0.7053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5292 1.4270 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6520 1.8238 2.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8107 0.1135 1.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 2.5782 -1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5201 3.4183 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5833 2.0561 0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 0.6290 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 1.8930 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6136 3.3667 -0.8119 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8947 -0.0631 -1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3178 2.1829 -1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1899 1.8266 0.6676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3252 -1.3321 -0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6170 -0.6804 1.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1497 1.1186 -0.7598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5039 2.7753 -0.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 -2.5453 0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1073 -3.6569 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1264 -2.4552 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8190 -3.6401 -0.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2414 -3.9695 -1.1079 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
(4S)-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-/m1/s1
4.3 InChlKey
HJORMJIFDVBMOB-GFCCVEGCSA-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
