3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
0.0575 -0.6508 0.1380 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0001 -0.7673 2.3943 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1686 -0.9551 0.2949 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1574 2.8435 0.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9832 2.1781 0.2241 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6634 -2.8291 0.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -0.0519 0.0967 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4047 -2.5561 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8940 -0.4813 -2.2534 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5678 3.1282 0.3047 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 0.8136 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4133 -0.4521 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 0.4565 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1979 0.0859 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 1.7334 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3805 0.9561 0.1728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1139 1.9925 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 -1.5866 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1886 -0.1797 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6111 -1.4487 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8613 -0.1542 1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1961 -0.4989 1.3294 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8634 -0.6060 0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8809 -0.0241 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2326 -0.3747 -1.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2481 -1.0558 1.7314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4857 3.3284 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 2.5308 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3814 -3.3576 -1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -0.0528 1.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2832 -2.6591 -1.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5330 0.6950 -2.7541 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 -0.0749 2.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3559 0.1573 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5586 -2.0733 1.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0073 -0.3518 2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0787 4.2398 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5881 3.5910 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 2.6157 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6802 3.5959 -1.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5811 1.9749 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8737 2.3802 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6665 -2.7200 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9381 -4.3493 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 -3.4573 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 0.7840 1.9764 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0354 -0.9987 1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2796 0.0605 1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 -3.7147 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 -2.0991 -1.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2851 -2.3206 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 1.4848 -2.9299 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2983 1.0427 -2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0139 0.4453 -3.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 22 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 15 1 0 0 0 0
4 27 1 0 0 0 0
5 16 1 0 0 0 0
5 28 1 0 0 0 0
6 18 1 0 0 0 0
6 29 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
8 20 1 0 0 0 0
8 31 1 0 0 0 0
9 25 1 0 0 0 0
9 32 1 0 0 0 0
10 17 2 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 21 2 0 0 0 0
14 24 1 0 0 0 0
15 17 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
21 22 1 0 0 0 0
21 33 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
24 25 2 0 0 0 0
24 34 1 0 0 0 0
26 35 1 0 0 0 0
26 36 1 0 0 0 0
27 37 1 0 0 0 0
27 38 1 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
29 43 1 0 0 0 0
29 44 1 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,6,7,8-pentamethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-24-11-7-10(8-12-16(11)31-9-30-12)15-19(26-3)14(23)13-17(25-2)20(27-4)22(29-6)21(28-5)18(13)32-15/h7-8H,9H2,1-6H3
4.3 InChlKey
LWKSKTDPPVFJNO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC2=C1OCO2)C3=C(C(=O)C4=C(O3)C(=C(C(=C4OC)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
