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
-2.4885 1.3918 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3510 0.7891 1.7255 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8429 -0.2839 0.1664 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0929 -1.8167 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2738 2.7864 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 0.0613 -0.4644 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7896 -0.9748 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5480 0.0308 -0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2484 -0.7321 0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8599 -0.2239 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4165 -0.1769 -1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6945 0.2848 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3351 0.3536 0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5464 -0.3278 -0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7244 0.4801 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7132 -0.8493 -1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8235 1.6467 -0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0858 -0.9052 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7116 0.4246 1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5658 -1.9583 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1422 -0.1086 -1.5412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5803 -0.8997 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5134 -1.9848 0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3114 0.1783 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1374 -0.3414 -2.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7084 0.8647 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7837 0.6545 -0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 -1.2991 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7604 -1.3869 -2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0970 -0.2105 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3168 1.3371 1.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7401 -2.1259 2.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2211 -2.8338 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1517 -1.0860 1.8569 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 0 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
(2R)-2-[(E)-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/b4-2+/t11-/m0/s1
4.3 InChlKey
GTEXBOVBADJOQH-FWEMWIAWSA-N
4.4 Canonical SMILES
COC1=CC(=O)OC(C1)C=CC2=CC3=C(C=C2)OCO3
4.5 lsomeric SMILES
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3
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
