3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 45 0 1 0 0 0 0 0999 V2000
-0.7988 4.1937 -0.1799 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0547 -1.7721 0.0225 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1045 -3.1702 -0.1885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4267 2.5756 -0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8992 -1.8679 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7486 -2.1330 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1265 2.8833 -0.4324 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3737 2.3832 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0665 2.0171 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 0.8885 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0084 0.6872 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6143 4.2126 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3555 0.0696 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2567 2.9060 -0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2515 -0.0486 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7999 0.3163 0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5093 -1.3244 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8993 -1.0532 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7871 -1.8495 -0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9315 -0.5890 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7421 -0.2002 1.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1007 -1.2753 -0.6083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5435 -3.1134 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5858 -1.4266 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9286 -0.9001 1.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 -2.4098 -0.7002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3041 2.9350 -1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3259 2.5946 1.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2516 2.9060 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7726 4.3716 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0627 5.0489 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6877 0.9310 0.2417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6596 -1.9931 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5647 -0.4799 -1.8804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2064 0.2237 2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8749 -3.7055 0.7457 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9593 -3.5558 -1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3142 -1.0213 2.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9756 -3.4961 -0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9006 -1.9831 -1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
4 14 2 0 0 0 0
5 22 1 0 0 0 0
5 26 1 0 0 0 0
6 24 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 14 1 0 0 0 0
10 13 1 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 25 2 0 0 0 0
21 35 1 0 0 0 0
22 24 2 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1,3-benzodioxol-5-yl)-8a,9-dihydro-8H-[2]benzofuro[6,5-f][1,3]benzodioxol-6-one
4.2 InChl
InChI=1S/C20H14O6/c21-20-19-12(7-22-20)3-11-5-16-17(26-9-25-16)6-13(11)18(19)10-1-2-14-15(4-10)24-8-23-14/h1-2,4-6,12H,3,7-9H2
4.3 InChlKey
FARHQKNGMYOEBH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2COC(=O)C2=C(C3=CC4=C(C=C31)OCO4)C5=CC6=C(C=C5)OCO6
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
