3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
4.6321 0.9033 -1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5412 0.4753 0.4601 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2508 -3.2468 0.1351 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2426 1.1616 0.0491 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6306 -1.5734 -0.0423 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0874 3.2901 0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7429 0.4020 -0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5984 1.2783 -0.4267 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2491 0.7334 -0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5397 -1.0635 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 0.9659 0.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2708 -0.0189 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0570 -1.4107 0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8372 0.8391 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2458 -1.8842 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1198 0.3053 0.1311 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3716 -1.0686 0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 -2.5647 0.3392 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6823 2.2847 0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0423 -3.6489 0.2421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7499 3.0824 0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1159 2.5458 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 -1.7877 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5687 2.3026 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3044 -0.1787 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7063 1.4796 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -1.4790 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0161 -1.3127 1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5020 -1.5874 0.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8336 0.5095 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9843 2.0485 0.5951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7834 0.7797 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9578 -2.6061 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3054 2.7187 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2004 -4.7174 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6384 4.1607 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 -0.8456 -1.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4904 -2.5148 -1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 -2.1862 -1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
3 15 1 0 0 0 0
3 20 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
18 20 2 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(3,3-dimethyloxiran-2-yl)methoxy]-9-methoxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C17H16O6/c1-17(2)11(23-17)8-21-13-9-4-5-12(18)22-15(9)16(19-3)14-10(13)6-7-20-14/h4-7,11H,8H2,1-3H3
4.3 InChlKey
XGZCFMXZNDYUAY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(O1)COC2=C3C=COC3=C(C4=C2C=CC(=O)O4)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
