3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
0.9709 0.7899 -1.4155 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2571 0.4311 0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7989 -1.1281 1.7210 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5445 1.6330 0.5257 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6534 -0.6185 -0.6688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1738 -0.2856 0.7508 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0636 -0.0387 -0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5262 -0.1869 -0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7255 0.3646 -0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2793 -0.5343 0.7849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9921 -0.6979 1.8057 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0985 0.6061 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3845 0.5714 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9174 0.1958 0.6447 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3588 0.8017 0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 -1.3173 -1.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3651 -0.4546 1.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7448 0.6604 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3013 -0.4697 -0.5933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4720 -1.4585 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8627 0.4653 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2715 -0.0485 -0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4475 -1.4642 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8964 2.7556 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2937 -1.2854 0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3213 0.7136 -0.9479 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5822 -1.2063 2.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4911 1.1411 -1.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 0.9751 -2.2539 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 1.6582 0.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4532 -2.0973 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0014 -0.7755 2.5693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8989 -2.3411 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8373 1.4973 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3377 -0.1777 -1.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8920 -2.1501 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0796 -1.5787 0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4978 -1.7744 -0.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3095 3.3189 0.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 2.4637 1.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6826 3.4274 1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1308 -0.7421 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9235 -2.3115 0.5086 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3676 -1.3178 0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1902 1.7332 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3366 0.3359 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 21 1 0 0 0 0
3 10 2 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 19 1 0 0 0 0
5 25 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 12 1 0 0 0 0
11 17 2 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4-dimethoxyphenyl)-7-(2-methylprop-2-enoxy)chromen-4-one
4.2 InChl
InChI=1S/C21H20O5/c1-13(2)11-25-15-6-7-16-19(10-15)26-12-17(21(16)22)14-5-8-18(23-3)20(9-14)24-4/h5-10,12H,1,11H2,2-4H3
4.3 InChlKey
ILZYICTWWMJPBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=C)COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC(=C(C=C3)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
