3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 0 0 0 0 0 0999 V2000
-5.2106 -0.7199 0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5585 -0.9553 -0.5034 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9716 -2.1288 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4519 2.8511 -0.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1008 -1.5620 -1.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 3.0945 -0.1140 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4456 -0.0082 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9078 0.9970 -0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5605 1.2402 -0.1359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6818 -0.3737 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0395 -0.0194 0.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9576 1.3675 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6423 -0.1432 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7575 -1.2337 -0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2408 1.8831 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8845 -0.7734 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2715 0.6515 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 2.0004 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3274 1.4899 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2009 1.5157 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -0.7206 -0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 2.1405 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0545 -0.6006 1.6177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3526 -0.3247 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5313 -2.7069 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6609 1.1942 -0.9302 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 -3.4320 0.3581 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3770 1.2563 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4821 -4.3981 0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8543 2.3436 1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5254 -4.8874 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5107 -5.0813 2.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5617 2.3336 2.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7103 3.7100 0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6450 3.0804 0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2361 2.0601 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1083 3.2165 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3999 -0.4246 2.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1626 -1.6882 1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0386 -0.1736 1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4659 -1.4077 -0.9825 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9145 0.0513 -1.7865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3499 0.1146 -0.7412 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 -2.9004 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1884 -3.1106 -1.7343 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2629 0.5829 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6299 2.1503 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -3.1292 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5249 0.2939 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9053 -2.3870 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6329 3.3426 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9169 -1.1980 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6439 -4.3012 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5070 -4.8871 0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2993 -5.9175 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4729 -4.9141 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7243 -4.7034 2.7191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 -6.1590 1.9390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6557 1.3181 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5699 2.7477 2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0094 2.9305 3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0657 3.7764 -0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2874 4.4010 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6967 4.0903 0.1270 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 10 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 50 1 0 0 0 0
4 20 1 0 0 0 0
4 51 1 0 0 0 0
5 21 1 0 0 0 0
5 52 1 0 0 0 0
6 15 2 0 0 0 0
7 19 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 15 1 0 0 0 0
8 20 2 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 16 2 0 0 0 0
12 18 2 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
14 21 1 0 0 0 0
14 25 1 0 0 0 0
17 20 1 0 0 0 0
17 21 2 0 0 0 0
17 26 1 0 0 0 0
18 35 1 0 0 0 0
19 22 2 0 0 0 0
19 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 27 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 29 2 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7,9,12-trihydroxy-2,2-dimethyl-8,10-bis(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
4.2 InChl
InChI=1S/C28H30O6/c1-14(2)7-9-17-21(29)18(10-8-15(3)4)26-20(22(17)30)23(31)19-13-16-11-12-28(5,6)34-25(16)24(32)27(19)33-26/h7-8,11-13,29-30,32H,9-10H2,1-6H3
4.3 InChlKey
PZWBBMGLWODZNF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C(=C2C(=C1O)C(=O)C3=C(O2)C(=C4C(=C3)C=CC(O4)(C)C)O)CC=C(C)C)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
