3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
2.8877 -0.0436 -1.0061 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6733 0.7761 2.5648 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6587 -1.3874 2.4582 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1865 -1.2605 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0890 -0.1248 -3.4744 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6274 -1.3839 0.1905 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0536 1.7657 -0.1059 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 3.3161 -0.0086 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8771 -2.1460 0.1311 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9435 -2.1591 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9118 -0.0663 1.4374 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3927 -0.4539 1.4098 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5191 0.6958 0.1625 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7703 -1.1137 0.0837 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2953 -0.2671 -1.0987 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0264 0.9524 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5625 -0.9581 -2.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1303 -0.1167 0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5529 2.2619 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2427 0.1342 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7210 1.4416 -0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8191 2.5075 -0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2114 -0.9726 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6336 -0.6047 -0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9728 0.7457 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6273 -1.5870 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3170 1.1174 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9684 -1.2093 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3129 0.1402 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 -0.9751 1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0289 0.4166 1.6088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0620 1.6487 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3342 -2.1189 0.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8025 0.7072 -1.1150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0221 -1.9086 -2.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6309 -1.1385 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2066 1.5821 2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1081 -2.1751 2.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5824 -0.3729 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1918 3.5271 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2649 -0.5854 -4.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0903 -2.0351 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9081 4.1430 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3660 -2.6402 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5963 2.1659 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3568 0.4371 -0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5288 -3.0369 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 37 1 0 0 0 0
3 12 1 0 0 0 0
3 38 1 0 0 0 0
4 14 1 0 0 0 0
4 39 1 0 0 0 0
5 17 1 0 0 0 0
5 41 1 0 0 0 0
6 18 1 0 0 0 0
6 42 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 19 1 0 0 0 0
8 43 1 0 0 0 0
9 23 2 0 0 0 0
10 28 1 0 0 0 0
10 47 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
19 22 2 0 0 0 0
20 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
29 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,7-trihydroxy-2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]xanthen-9-one
4.2 InChl
InChI=1S/C19H18O10/c20-5-11-15(24)17(26)18(27)19(29-11)12-8(22)4-10-13(16(12)25)14(23)7-3-6(21)1-2-9(7)28-10/h1-4,11,15,17-22,24-27H,5H2/t11-,15-,17+,18-,19+/m1/s1
4.3 InChlKey
KRCBALDMBZQTIQ-ZJKJAXBQSA-N
4.4 Canonical SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(O2)C=C(C(=C3O)C4C(C(C(C(O4)CO)O)O)O)O
4.5 lsomeric SMILES
C1=CC2=C(C=C1O)C(=O)C3=C(O2)C=C(C(=C3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
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
