3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
0.3221 0.5494 -0.0904 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8199 -1.9544 0.0516 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1993 0.3907 -0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8465 2.7950 -0.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4759 -3.0967 0.1773 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6368 0.1726 0.0149 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9530 2.1220 1.0592 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7258 -0.7548 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0469 0.4593 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 -0.7865 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0596 -0.6189 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9463 -1.9969 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8353 0.4080 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7625 1.6519 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 1.6245 -0.2327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5213 -0.4083 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5227 -1.8465 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0613 0.7694 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3708 -1.3858 -0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 0.9683 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7513 -1.1868 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 -0.0098 0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -2.4038 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8250 0.2781 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1938 3.4555 0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1999 0.8045 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2355 2.6002 -0.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1012 -2.7570 0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4208 1.5414 0.9681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9922 -2.3061 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4039 -1.9510 -0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5093 -3.4410 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 -1.7968 1.7537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3176 -2.3609 2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5626 1.1305 -2.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9081 0.2746 -1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5369 -0.6572 -1.9298 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2928 3.7342 1.4317 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8335 2.8166 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7459 4.3654 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9237 2.0767 1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7664 1.7985 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0406 0.1886 -2.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2757 0.9132 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 23 1 0 0 0 0
3 13 1 0 0 0 0
3 24 1 0 0 0 0
4 15 1 0 0 0 0
4 25 1 0 0 0 0
5 12 2 0 0 0 0
6 22 1 0 0 0 0
6 26 1 0 0 0 0
7 20 1 0 0 0 0
7 41 1 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 14 2 0 0 0 0
10 13 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 17 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 27 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 28 1 0 0 0 0
18 20 1 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 22 2 0 0 0 0
21 22 1 0 0 0 0
21 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
24 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-hydroxy-4-methoxyphenyl)-5,6,7-trimethoxychromen-4-one
4.2 InChl
InChI=1S/C19H18O7/c1-22-13-6-5-10(7-11(13)20)14-8-12(21)17-15(26-14)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3
4.3 InChlKey
LYLDPYNWDVVPIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)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
