3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 1 0 0 0 0 0999 V2000
-2.5739 1.2941 -0.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2735 -1.3748 -1.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8201 -0.0432 -0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0044 -1.7075 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4121 2.4291 -1.3477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0378 0.3672 0.3108 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7791 -0.9621 0.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5794 0.2013 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2461 -0.6960 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 0.4324 0.6579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3830 0.5687 0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 -0.5580 -0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 -0.4650 -0.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5246 0.2023 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7733 0.4590 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7154 1.2108 1.4086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9180 1.4801 -0.7485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0923 1.0975 1.2018 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6536 -1.0428 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8872 -2.8931 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1831 0.8238 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4545 -1.6043 1.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5583 -1.4827 -0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3363 -0.2123 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1003 1.0110 1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 -1.0995 -0.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8397 0.6469 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3521 1.9111 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 1.6946 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1029 -0.6714 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1821 -1.9526 -0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0427 -2.7082 -0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6665 -3.5856 0.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9221 -3.3828 0.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 14 1 0 0 0 0
3 19 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 3 0 0 0
8 24 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 26 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3
4.3 InChlKey
GTEXBOVBADJOQH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
-
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
