3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-0.1861 0.1594 -0.0979 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 2.4011 -0.1879 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4524 2.2464 -0.0381 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -2.4954 0.3001 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6900 -0.2020 0.2045 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8292 -3.5518 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4540 1.8908 0.7455 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1303 0.0128 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1757 -1.2192 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5486 0.0195 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.9821 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3123 1.1859 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5679 -1.3019 0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0488 -0.7181 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3462 -2.4330 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7032 1.1077 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -2.2290 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3295 -0.1336 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5812 0.4742 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8944 -1.6595 -0.7383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9503 0.7234 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7914 -0.2188 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2635 -1.4103 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3543 3.0715 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8708 2.6932 -1.3256 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5152 2.9971 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9453 -0.4282 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7305 -3.1186 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9436 1.2180 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5196 -2.5894 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 -2.1461 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 -3.2290 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9464 -1.1370 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6453 2.4735 1.6015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2468 3.2814 1.6182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8780 4.0204 0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 1.9395 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0047 2.9203 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4576 3.6068 -1.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5115 3.2688 -0.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1542 2.7629 -1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9452 3.8487 0.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8759 -1.5146 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6509 0.0676 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9831 -0.1656 0.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 16 1 0 0 0 0
3 25 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 15 2 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 12 2 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 16 1 0 0 0 0
13 18 1 0 0 0 0
14 19 2 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
17 28 1 0 0 0 0
19 21 1 0 0 0 0
19 29 1 0 0 0 0
20 23 2 0 0 0 0
20 30 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 31 1 0 0 0 0
24 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxyphenyl)-5,6-dihydroxy-7,8-dimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O8/c1-23-11-6-5-9(7-13(11)24-2)12-8-10(20)14-15(21)16(22)18(25-3)19(26-4)17(14)27-12/h5-8,21-22H,1-4H3
4.3 InChlKey
AREVFHPDZQHBHI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)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
