3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 61 0 0 0 0 0 0 0999 V2000
-5.3593 3.1492 -0.0329 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -2.5844 0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2539 -1.1945 -0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8983 1.3904 -0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5141 -3.8342 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5760 2.0020 0.2340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5416 -1.6446 1.0343 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 1.6421 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0550 3.1146 0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4577 0.9157 -0.6944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9979 -0.4980 -0.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6722 -0.8383 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1126 3.9504 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 3.7232 1.9535 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3005 -2.1736 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7231 -0.2579 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9541 -1.5056 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6421 0.2023 -0.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 -1.6271 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2622 -3.1777 -0.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5874 -2.8429 -0.4951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 0.6569 0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0537 0.1923 0.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2442 -2.0859 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2914 -1.1763 0.7599 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1831 1.1594 0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6622 1.7266 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8835 1.6136 -1.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6927 -3.0581 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 2.2072 -2.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9746 0.8533 -0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3691 1.0957 1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6949 1.5831 1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7972 1.4379 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4237 0.9552 -1.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4174 5.0037 -0.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0795 3.8959 0.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 3.6388 -1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1792 3.7262 2.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5207 4.7539 1.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8635 3.1661 2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9730 -4.2192 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6385 4.0790 -0.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 -3.1608 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 1.9965 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9887 0.7087 1.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7646 -2.0211 -0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9246 2.3073 -1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6471 2.2022 0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0798 -4.6936 -0.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7482 -3.2513 1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4679 -3.5662 0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1167 -3.4604 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1045 2.9308 -2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6401 1.4220 -3.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4626 2.7274 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9438 -0.2036 -0.6490 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9582 1.2462 -0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9283 0.9365 0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 43 1 0 0 0 0
2 15 1 0 0 0 0
2 19 1 0 0 0 0
3 17 1 0 0 0 0
3 47 1 0 0 0 0
4 18 2 0 0 0 0
5 21 1 0 0 0 0
5 50 1 0 0 0 0
6 22 1 0 0 0 0
6 49 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 17 2 0 0 0 0
12 15 2 0 0 0 0
12 18 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
19 24 2 0 0 0 0
20 21 2 0 0 0 0
20 42 1 0 0 0 0
22 23 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
26 27 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 30 1 0 0 0 0
28 31 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,6,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-3-methoxy-2-(3-methylbut-2-enyl)xanthen-9-one
4.2 InChl
InChI=1S/C24H28O7/c1-12(2)6-7-13-16(30-5)11-18-20(22(13)27)23(28)19-14(8-9-24(3,4)29)21(26)15(25)10-17(19)31-18/h6,10-11,25-27,29H,7-9H2,1-5H3
4.3 InChlKey
HPBDPXPBIKIIJO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C=C2C(=C1O)C(=O)C3=C(O2)C=C(C(=C3CCC(C)(C)O)O)O)OC)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
