3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-1.1695 -0.8399 -0.3814 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4053 0.0867 -1.6311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1679 -1.5336 1.5692 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 -2.9446 -0.2507 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 1.7597 -0.0921 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2709 0.1490 0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7028 4.0083 -0.0042 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0745 -0.0785 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4250 -1.2650 0.3733 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9679 -1.0395 0.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 1.2308 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5553 -0.3542 -0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1560 -0.5933 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1034 -1.6123 -0.1292 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6601 0.7014 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4658 -1.4050 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0141 0.9718 0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9361 -0.0853 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0568 -2.6962 0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4369 2.3557 0.3093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0312 -3.5920 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5430 3.3458 0.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1070 3.0891 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0637 0.3410 -0.7585 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4608 -2.1596 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6073 -1.9255 1.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 -0.1952 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4568 2.0438 -0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3734 1.1528 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9014 1.5527 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1609 -0.3839 0.2403 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6765 -1.3051 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 0.4196 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5012 -0.7404 -2.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9972 -1.9687 1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1017 -2.9436 0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4837 2.5857 0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9852 -4.6684 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8543 4.3786 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0812 0.5895 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6772 1.1635 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0979 -0.5779 -1.3521 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 8 1 0 0 0 0
2 34 1 0 0 0 0
3 9 1 0 0 0 0
3 35 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 18 1 0 0 0 0
6 24 1 0 0 0 0
7 23 2 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 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 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-(2,3-dihydroxy-3-methylbutoxy)-4-methoxyfuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C17H18O7/c1-17(2,20)11(18)8-23-16-14-10(6-7-22-14)13(21-3)9-4-5-12(19)24-15(9)16/h4-7,11,18,20H,8H2,1-3H3
4.3 InChlKey
PKRPFNXROFUNDE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(COC1=C2C(=C(C3=C1OC(=O)C=C3)OC)C=CO2)O)O
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
