3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-1.7762 -0.9492 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8764 1.0119 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -1.2303 0.0017 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3440 -1.2567 0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 -0.1865 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 0.1185 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5326 0.9372 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5064 -0.4544 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9064 1.2967 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4967 -1.0137 -1.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5143 -0.9390 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6893 1.6385 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 0.9085 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6595 -1.2163 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -0.4859 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1819 1.5740 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3100 0.8601 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3002 -0.6136 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3212 2.2951 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5783 -1.1904 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9851 -1.9812 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2689 -0.4679 -2.1652 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 -1.1197 1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3024 -0.3379 2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 -1.9002 1.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6946 2.7251 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6394 -2.2991 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8101 0.7399 -0.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2146 2.6580 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2760 1.3532 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 28 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 18 2 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 14 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 2 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxypropan-2-yl)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C14H12O4/c1-14(2,16)12-6-9-5-8-3-4-13(15)18-10(8)7-11(9)17-12/h3-7,16H,1-2H3
4.3 InChlKey
QITAPBJXOHCHQR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C1=CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)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
