3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
-4.3593 1.6920 0.9812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1295 -2.2493 0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3835 -0.3749 -0.1019 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0466 1.2911 -0.3485 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6584 -0.0738 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 1.0383 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 -1.0361 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2027 -1.0580 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0460 -0.2843 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2113 -0.9118 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5365 -0.2750 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 1.1120 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6750 -1.0592 -0.1113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9068 1.7149 0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 -0.4565 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 0.9306 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3974 2.0687 -1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -0.2463 -1.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6679 -0.1964 -0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1920 1.1594 -1.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9586 1.6657 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8900 -1.1702 1.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6559 -2.0187 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9188 2.5443 1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0053 0.7548 -0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2410 -1.9668 0.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 1.7607 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6039 -2.1416 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9983 2.7945 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8161 -1.0669 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0222 1.3998 -0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 24 1 0 0 0 0
2 8 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
9 10 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-1-(3-hydroxypyrrolidin-1-yl)-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C13H15NO2/c15-12-8-9-14(10-12)13(16)7-6-11-4-2-1-3-5-11/h1-7,12,15H,8-10H2/b7-6+
4.3 InChlKey
FHARWVZPAKTDJR-VOTSOKGWSA-N
4.4 Canonical SMILES
C1CN(CC1O)C(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1CN(CC1O)C(=O)/C=C/C2=CC=CC=C2
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
