3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
2.7014 -1.7881 -0.6946 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0456 1.1798 0.3405 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8079 2.5955 0.6132 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8945 1.8280 -0.4417 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0559 -0.6319 0.1291 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7620 0.3483 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9764 -1.1971 -0.3049 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2800 0.3711 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5100 0.9753 1.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1703 1.0621 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7864 -0.8180 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4423 -1.9427 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3882 1.4780 0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3914 -1.1073 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4477 -0.1165 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9159 -0.2478 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 0.8616 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 -1.4828 0.3157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1178 0.7371 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 -1.6072 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7006 -0.4973 0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6876 -1.4142 -1.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5865 0.7846 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 2.0627 1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 0.5886 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 2.1314 -1.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2485 0.9679 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6589 0.6427 -2.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7439 -1.8060 1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -3.0201 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4395 -1.6212 1.2598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0674 -2.0981 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2948 1.8314 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9097 -2.3648 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3361 -2.5737 0.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8277 1.5602 -0.3770 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2773 -1.5546 0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 19 1 0 0 0 0
4 36 1 0 0 0 0
5 21 1 0 0 0 0
5 37 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 23 1 0 0 0 0
9 24 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
10 28 1 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 20 2 0 0 0 0
18 34 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3,4-dihydroxyphenyl)-2,3,3-trimethyl-2H-furo[3,2-c]pyran-4-one
4.2 InChl
InChI=1S/C16H16O5/c1-8-16(2,3)14-13(20-8)7-12(21-15(14)19)9-4-5-10(17)11(18)6-9/h4-8,17-18H,1-3H3
4.3 InChlKey
ONBNNXIPKYXCPC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1C(C2=C(O1)C=C(OC2=O)C3=CC(=C(C=C3)O)O)(C)C
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
