3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-0.4504 -0.6638 0.0665 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 2.1842 0.1980 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1659 -2.8379 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0344 -0.0418 0.2130 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6834 2.8302 0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9052 -2.5534 0.1562 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0405 3.1256 0.1511 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7184 -1.0008 -0.1458 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4748 0.8101 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -0.4594 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8637 0.9584 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7192 -1.5917 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2870 0.4410 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5924 1.9867 0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6773 -0.1752 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8664 1.7214 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -1.4481 0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 0.0637 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3448 -0.0948 -1.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4204 -0.1354 1.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6923 -0.4520 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7678 -0.4926 1.1328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4039 -0.6508 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3420 2.5002 -0.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9354 -3.4149 -1.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6449 0.0068 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 3.2658 -1.2190 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 -2.6934 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3856 -1.1883 1.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8026 0.0500 -2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9372 -0.0159 2.1477 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1819 -0.5755 -2.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2602 -0.6317 2.0891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3802 2.3644 -0.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1353 1.9101 -1.7766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2020 3.5565 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2396 -2.8004 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4907 -4.4033 -1.0549 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8764 -3.5321 -1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7239 0.1185 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4571 -0.9199 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 0.8642 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8157 -2.3403 -0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9062 -3.7582 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4938 -2.1674 -1.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0457 3.5198 -1.7609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 2.5264 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5713 4.1735 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9520 -2.0187 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4216 -1.4618 0.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4193 -0.2608 1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 24 1 0 0 0 0
3 12 1 0 0 0 0
3 25 1 0 0 0 0
4 15 1 0 0 0 0
4 26 1 0 0 0 0
5 16 1 0 0 0 0
5 27 1 0 0 0 0
6 17 1 0 0 0 0
6 28 1 0 0 0 0
7 14 2 0 0 0 0
8 23 1 0 0 0 0
8 29 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 22 2 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 23 1 0 0 0 0
22 33 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 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
28 45 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,6,7,8-pentamethoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C21H22O8/c1-23-12-9-7-11(8-10-12)15-18(25-3)14(22)13-16(24-2)19(26-4)21(28-6)20(27-5)17(13)29-15/h7-10H,1-6H3
4.3 InChlKey
OBIOZWXPDBWYHB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)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
