3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-5.3616 0.5228 0.7800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8188 0.7753 1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4134 -0.7608 -1.5923 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5197 -2.2117 1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2124 2.0654 -0.9510 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5863 -0.2375 -0.2197 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4332 0.2204 -0.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7110 -0.2179 -0.8509 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0692 0.3029 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0179 -0.3471 -1.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 -0.0819 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1937 1.5332 -0.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3412 -0.7868 0.5765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7441 -0.5555 -1.8151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3579 -0.4112 -1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7380 0.4364 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0840 0.6293 1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0535 -0.2808 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0192 0.1194 0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4747 0.0113 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5104 0.6058 1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -1.1449 0.7104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1701 1.0874 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5496 1.0080 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 -1.2241 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2392 -0.1476 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0236 -3.1982 0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 3.0496 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0383 -0.7612 -1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7977 -0.5950 -2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5185 1.9632 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5474 2.2836 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0771 1.3942 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2314 -1.0299 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8019 -1.7186 0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6684 -0.3966 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4741 -0.9636 -2.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0772 -0.8169 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3664 1.0336 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 0.9320 2.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6415 1.9929 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0873 -2.1243 0.8065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6150 -3.2505 -0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9789 -2.9855 0.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0705 -4.1703 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4396 2.6049 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8982 3.5138 0.5082 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2232 3.8221 -0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1316 -0.7634 -1.4616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6936 -0.1348 -2.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6867 -1.7891 -1.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 16 1 0 0 0 0
2 21 1 0 0 0 0
3 18 2 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 17 2 0 0 0 0
10 14 2 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
21 40 1 0 0 0 0
22 25 2 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 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
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 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
2,2-dimethyl-7-(2,4,5-trimethoxyphenyl)pyrano[3,2-g]chromen-6-one
4.2 InChl
InChI=1S/C23H22O6/c1-23(2)7-6-13-8-15-19(10-17(13)29-23)28-12-16(22(15)24)14-9-20(26-4)21(27-5)11-18(14)25-3/h6-12H,1-5H3
4.3 InChlKey
KQWHMSRCYTXPHS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C=CC2=CC3=C(C=C2O1)OC=C(C3=O)C4=CC(=C(C=C4OC)OC)OC)C
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
