3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
-4.8384 -1.5625 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9804 1.0853 0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 -3.6904 0.9688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3844 -2.1202 0.9913 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4261 -2.7778 0.3399 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 3.5653 -0.1974 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4682 0.3172 -1.6295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7467 4.0266 0.1357 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 0.7058 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1007 -0.2881 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8899 -0.3098 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4819 -1.5618 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2748 1.4403 1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5993 1.7441 -1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5120 0.1475 -0.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 -0.5855 -2.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -0.1670 0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7741 -1.3061 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7617 -2.6945 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 -2.5636 0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -1.1631 0.7129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2347 0.1891 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 1.2371 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6020 0.4223 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 -0.6459 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9637 -1.5197 -0.1526 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0274 -0.8817 -1.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8771 2.5304 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1021 1.7164 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 2.7688 0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3602 -1.8098 -2.2584 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3193 -0.5163 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5423 4.2676 0.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0867 2.1643 0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4012 1.9967 1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5620 0.7475 1.8339 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4833 2.3150 -1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1616 1.2840 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8653 2.4675 -0.9826 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6237 0.1737 0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7658 1.1302 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2596 -0.5736 -0.6743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4209 0.2913 -2.8361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1449 -0.9274 -2.6127 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8246 -1.3973 -2.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2532 -3.6560 0.5737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2250 -1.2567 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4905 -0.2083 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0733 -1.7291 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1630 1.9154 0.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2560 -3.4909 1.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8269 -2.7418 -1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4545 -2.0573 -2.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0393 -1.3199 -2.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7528 -1.3710 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0717 -0.1506 -1.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1750 0.3069 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1289 -2.6102 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 0.7298 -2.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7071 4.0020 0.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1933 5.0483 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1465 3.5927 1.5114 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 4.7397 1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 20 1 0 0 0 0
3 51 1 0 0 0 0
4 21 2 0 0 0 0
5 26 1 0 0 0 0
5 58 1 0 0 0 0
6 28 1 0 0 0 0
6 33 1 0 0 0 0
7 27 1 0 0 0 0
7 59 1 0 0 0 0
8 30 1 0 0 0 0
8 60 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
12 19 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 28 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
25 26 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 27 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
32 57 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2S)-2,3-dihydroxy-3-methylbutyl]-5,9-dihydroxy-10-methoxy-1,1,2,2-tetramethylfuro[2,3-c]xanthen-6-one
4.2 InChl
InChI=1S/C25H30O8/c1-23(2)18-14(33-25(23,5)6)10-12(26)17-19(29)16-11(9-15(28)24(3,4)30)8-13(27)20(31-7)22(16)32-21(17)18/h8,10,15,26-28,30H,9H2,1-7H3/t15-/m0/s1
4.3 InChlKey
XMRQUVGUYGWGGP-HNNXBMFYSA-N
4.4 Canonical SMILES
CC1(C2=C(C=C(C3=C2OC4=C(C3=O)C(=CC(=C4OC)O)C[C@@H](C(C)(C)O)O)O)OC1(C)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
