3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
2.2096 -2.2751 -0.0306 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1762 -2.1896 -0.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4124 2.3260 0.6689 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3951 0.2970 -0.9403 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7991 -0.0494 -0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0533 1.3575 -2.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6811 2.0387 -0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9947 -0.1000 -1.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0596 1.2953 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4162 -1.1659 0.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2447 -0.9895 1.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0434 -0.6231 2.3613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1242 -0.3827 1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7202 0.8680 1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6015 -1.4102 0.6978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7053 -1.1809 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8242 1.0973 0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3168 0.0727 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6257 -2.3013 -2.2199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9184 3.2787 -0.2705 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6818 0.0364 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 1.7441 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6248 1.5041 -3.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7666 1.8828 -0.9300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4896 3.1147 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1878 -0.6581 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9439 -0.6137 -1.8884 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7140 1.2608 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1016 1.7412 0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -1.1363 2.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8953 -0.4448 3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 1.6699 2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1678 -2.4059 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5471 -2.4814 -2.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8280 -1.3959 -2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0993 -3.1508 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 3.4894 -0.0830 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4866 4.2051 -0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0533 2.9158 -1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7738 -1.0173 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4351 0.2619 -1.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8618 0.6747 0.4866 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 20 1 0 0 0 0
4 18 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 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 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
11 12 2 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
17 18 2 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-1-pyrrolidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
4.2 InChl
InChI=1S/C16H21NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h6-7,10-11H,4-5,8-9H2,1-3H3/b7-6-
4.3 InChlKey
TYFKYDTUEMTUNY-SREVYHEPSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCCC2
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)/C=C\C(=O)N2CCCC2
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
