3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-0.0352 0.7932 0.1081 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9231 -2.7617 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7649 -2.9254 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1218 -1.8353 0.1779 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 2.9014 -0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2018 0.7037 0.3658 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 -0.3795 -0.3074 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2448 -1.6090 0.4904 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0451 -0.5889 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2396 -1.8187 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1606 -0.0890 -0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3965 0.6465 0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4406 -0.6568 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1491 1.8206 0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0030 -0.0604 -1.2364 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6710 0.1474 1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5425 1.7560 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1865 0.5194 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3622 0.2059 -1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 0.4138 1.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8757 0.4429 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4132 -2.4764 -1.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5532 4.1315 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0081 0.7190 -0.8112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4859 -0.5381 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4156 -1.4996 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5947 2.7529 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6168 -0.2436 -2.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0269 0.1399 2.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 0.4755 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6750 -3.5028 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9618 0.2134 -1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 0.6003 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2336 -1.9546 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7279 -3.5024 -0.8528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5375 -2.5041 -1.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9344 4.2044 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9746 4.2909 0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2923 4.9376 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0333 0.9419 -0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7034 1.5164 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0291 -0.2622 -1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 31 1 0 0 0 0
3 10 2 0 0 0 0
4 13 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 18 2 0 0 0 0
14 17 2 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
18 30 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-5,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C18H18O6/c1-21-11-6-4-10(5-7-11)18-17(20)16(19)15-13(23-3)8-12(22-2)9-14(15)24-18/h4-9,17-18,20H,1-3H3
4.3 InChlKey
WXOQEHYPPLFAFZ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2C(C(=O)C3=C(O2)C=C(C=C3OC)OC)O
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
