3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-4.7920 -1.0645 0.5275 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1528 -1.6494 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0806 2.7244 -0.7180 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4673 2.2678 -0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 -3.3945 0.2128 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4794 -2.5979 -0.3043 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0021 -0.2786 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 0.8801 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 -0.4694 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0780 0.5731 -0.3397 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8318 1.1787 0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2074 -0.7731 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2015 1.4039 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6473 1.7279 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4701 -1.2943 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 0.1481 -0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6376 -0.3861 1.8746 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9133 -0.9495 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2627 1.1014 -0.6367 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1066 -1.1748 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7297 -0.3686 -0.7319 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6896 0.5573 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1519 -2.0972 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4616 -1.6933 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 0.0778 -1.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 0.2326 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0845 1.3207 1.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3511 2.5917 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9344 1.4059 2.2525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7203 1.8047 0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 2.7780 -0.4049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5771 -2.3446 0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9812 0.0491 2.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6068 0.1223 1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7842 -1.4353 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4574 -0.9235 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8949 -0.4663 -0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0649 -2.0083 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 1.5871 -1.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6241 -0.6206 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 1.0081 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1571 2.9593 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5213 -0.6539 0.5215 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7406 -3.8809 0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3278 -2.2237 -0.5806 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5772 2.7833 1.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0500 3.4360 0.6922 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8744 2.6078 -0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7046 2.1750 2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3182 1.6552 3.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4383 0.4564 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 13 1 0 0 0 0
3 42 1 0 0 0 0
4 19 2 0 0 0 0
5 23 1 0 0 0 0
5 44 1 0 0 0 0
6 24 1 0 0 0 0
6 45 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
10 19 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 15 2 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
16 22 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 23 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
25 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 27 2 0 0 0 0
26 43 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,9,10-trihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C23H22O6/c1-11(2)5-6-12-9-14-20(26)17-16(28-22(14)21(27)18(12)24)10-15-13(19(17)25)7-8-23(3,4)29-15/h5,7-10,24-25,27H,6H2,1-4H3
4.3 InChlKey
FKBCRWZDPJSICF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)O)OC3=CC4=C(C=CC(O4)(C)C)C(=C3C2=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
