3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
3.4528 -0.8164 -0.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2241 -1.2453 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -2.3159 -0.3032 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7942 2.7949 0.1440 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3803 2.4350 0.1929 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3152 -2.9653 -0.2113 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6444 -0.0519 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 1.3587 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3504 2.1174 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1352 1.2381 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2552 -0.1546 -0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7907 -0.8150 -0.6569 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9009 -0.0337 1.5375 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8595 1.8132 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1126 -0.9604 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2774 1.0006 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1559 -0.3830 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 1.5880 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7553 0.6487 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4891 -0.7164 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0716 1.1123 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5480 -1.6262 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1252 0.1985 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3244 -3.0533 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8642 -1.1681 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4626 1.2752 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4749 1.9312 -0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1913 3.0090 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 2.4533 0.9715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8595 -1.8401 -0.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6155 -0.9013 -1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7551 -0.3206 -0.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8153 0.5169 1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 0.4166 2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9983 -1.0549 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7658 2.8938 0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1542 0.5443 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4259 -4.1133 0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4174 -2.9208 1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2018 -2.7451 1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6972 -1.8658 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5741 2.9729 0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1664 -3.4359 -0.2191 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 17 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 24 1 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 42 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 14 2 0 0 0 0
11 15 2 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,10-dihydroxy-12-methoxy-2,2-dimethyl-3,4-dihydropyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C19H18O6/c1-19(2)7-6-9-8-10-14(22)13-11(20)4-5-12(21)17(13)24-16(10)18(23-3)15(9)25-19/h4-5,8,20-21H,6-7H2,1-3H3
4.3 InChlKey
AWSPLWUUTQJIOF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=CC3=C(C(=C2O1)OC)OC4=C(C=CC(=C4C3=O)O)O)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
