3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-0.0358 0.9511 -0.0812 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 -2.5198 0.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 -1.7020 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 2.9927 -0.1979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6557 -2.7395 0.5188 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2554 0.9623 -0.3386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0121 -0.4307 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3966 0.8028 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7600 -0.1775 0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -1.4225 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1724 -1.6304 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4045 -0.5214 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1997 0.1217 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1709 1.9557 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5615 1.8693 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 0.6330 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8376 0.0832 -1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 0.4429 1.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2004 0.3657 -1.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2884 0.7255 0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9258 0.6869 -0.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3760 -3.1218 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4162 -2.4437 -0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7350 2.8334 -0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9365 1.2831 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6939 2.9199 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2529 0.5073 0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2848 -0.1545 -2.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 0.4770 2.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6910 0.3363 -2.3642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 0.9673 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9059 -2.4572 -1.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4511 -3.4752 -1.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0135 -3.9944 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7275 -3.4438 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5744 -2.5393 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2571 -1.9579 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1170 2.2092 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1791 3.8265 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0437 2.4666 0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9281 0.4416 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5461 2.2022 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9835 1.4734 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 12 1 0 0 0 0
3 23 1 0 0 0 0
4 15 1 0 0 0 0
4 24 1 0 0 0 0
5 11 2 0 0 0 0
6 21 1 0 0 0 0
6 25 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 11 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
17 19 1 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 21 2 0 0 0 0
19 30 1 0 0 0 0
20 21 1 0 0 0 0
20 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trimethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C19H18O6/c1-21-12-7-5-11(6-8-12)18-19(24-4)17(20)16-14(23-3)9-13(22-2)10-15(16)25-18/h5-10H,1-4H3
4.3 InChlKey
YZWIIEJLESXODL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C=C3OC)OC)OC
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
