3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-0.5038 -0.4673 -0.1090 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -2.3961 0.0131 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5013 3.5045 -0.3194 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 2.8766 -0.1123 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 -1.7419 0.0940 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4039 0.5440 0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2300 1.8463 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 1.2631 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8092 -0.0739 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 2.3202 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 0.0209 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 -1.0876 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5720 1.5908 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1227 -0.7626 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 0.5736 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7871 0.4093 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1555 -0.8493 -0.7869 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0915 -0.0725 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4599 -1.3311 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4279 -0.9428 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2374 -3.0549 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4674 -2.1692 1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1834 0.6984 1.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9018 2.6194 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4275 1.7105 -1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5845 0.8125 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5378 1.0884 1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4239 -1.1572 -1.5288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8454 0.2304 1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7227 -2.0064 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4437 -1.3172 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 2.8831 -0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4674 -2.5662 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9299 -4.0871 -1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1885 -3.0671 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6139 -2.5751 1.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9140 -1.3387 1.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2169 -2.9572 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 14 2 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
15 26 1 0 0 0 0
16 18 1 0 0 0 0
16 27 1 0 0 0 0
17 19 2 0 0 0 0
17 28 1 0 0 0 0
18 20 2 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-5-hydroxy-7,8-dimethoxy-2-phenyl-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C17H16O5/c1-20-14-9-12(19)15-11(18)8-13(10-6-4-3-5-7-10)22-17(15)16(14)21-2/h3-7,9,13,19H,8H2,1-2H3/t13-/m0/s1
4.3 InChlKey
VPGMCCIECGDASG-ZDUSSCGKSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C(=O)CC(O2)C3=CC=CC=C3)C(=C1)O)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C(=O)C[C@H](O2)C3=CC=CC=C3)C(=C1)O)OC
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
