3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 1 0 0 0 0 0999 V2000
-0.8831 -0.8629 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 -2.8487 0.2834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 1.7853 0.1475 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8530 -1.7155 -1.5480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6912 4.0064 0.0681 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -0.5400 0.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 -1.5032 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -1.2173 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 0.7823 0.0905 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1953 1.1306 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6622 -1.1001 -0.7570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1013 -1.4383 -0.3680 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1762 0.1279 -0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4446 -2.4729 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5399 2.5374 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7929 -0.3291 0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 -3.4265 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 3.4748 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 3.1353 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9189 1.0172 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2913 -0.5428 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2316 -1.9405 -1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6277 -0.2295 -1.4242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0948 -2.3536 0.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2241 0.3763 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5027 -2.6587 -0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5789 2.8119 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4857 -4.5043 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8443 4.5246 -0.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5098 1.7149 0.3433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 0.9253 -1.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9349 1.4697 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4175 -2.4537 -2.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2103 -1.5107 2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 0.2459 2.1794 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 12 1 0 0 0 0
4 33 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 18 2 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 21 2 0 0 0 0
17 28 1 0 0 0 0
18 19 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-[(2R)-2-hydroxy-3-methylbut-3-enoxy]furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,12,17H,1,8H2,2H3/t12-/m0/s1
4.3 InChlKey
RTUPRHIHXSAWDP-LBPRGKRZSA-N
4.4 Canonical SMILES
CC(=C)[C@H](COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)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
