3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 1 0 0 0 0 0999 V2000
1.8089 -0.9776 -0.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8239 0.0169 1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0125 -1.0456 0.0302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6413 -2.4522 -0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2982 -0.9920 0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6938 0.1225 -0.5747 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0260 -0.0822 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 1.4434 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6066 0.9902 -0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5680 -0.3974 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0234 1.0094 -0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6057 -1.4656 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5566 1.7393 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6193 -1.0970 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7786 1.0598 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7903 -0.3423 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0463 1.7669 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1946 1.0885 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2342 -0.3852 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8320 0.0869 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2034 2.2262 -0.9197 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2924 1.8058 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9883 0.8521 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 2.0020 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1956 1.0259 -1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5790 -1.5958 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9661 -2.2647 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7394 -1.6170 -1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5109 2.8238 -0.0665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6807 -0.1243 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0436 2.8513 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2755 -2.7738 -0.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1426 1.6123 0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 30 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 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 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-9-hydroxy-2-(2-hydroxypropan-2-yl)-2,3-dihydrofuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C14H14O5/c1-14(2,17)9-6-8-5-7-3-4-10(15)19-12(7)11(16)13(8)18-9/h3-5,9,16-17H,6H2,1-2H3/t9-/m0/s1
4.3 InChlKey
FVFQELHSZVFPDZ-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O
4.5 lsomeric SMILES
CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O)O
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
