3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-2.8486 0.3645 -0.5714 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9365 -0.9463 1.1297 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 1.6230 1.8618 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1258 1.9413 -1.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4000 -0.8217 2.5166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 0.4865 0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7250 0.8529 -3.2737 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 0.9521 1.2626 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0515 1.9346 -0.0926 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2728 0.7605 0.9171 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9257 1.5884 -0.3203 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0187 0.1530 1.5460 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0194 0.7972 -1.2664 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1464 -0.5336 0.4950 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5644 1.6432 -2.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0188 -1.5793 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2783 -1.0907 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5613 -1.2341 -0.8621 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1847 -1.7892 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9765 -0.5256 0.4228 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4097 -2.7661 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6722 0.1932 0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 -2.9702 -1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3316 0.1314 0.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5141 -3.4591 -1.0910 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4840 -0.5620 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 1.4311 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7339 0.0441 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 2.0372 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8317 1.3436 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0043 -0.0188 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4352 2.5183 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4480 0.9262 2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5396 -0.0865 -1.6605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6774 -1.4126 0.1076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9877 2.5147 -2.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4062 1.9843 -3.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2747 2.3168 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2732 -2.0316 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5250 -0.5377 -1.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9137 2.6533 -1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0086 -1.2253 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5835 -1.2008 2.8848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4009 -3.1842 -0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4652 -3.5175 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9808 0.5472 -2.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8214 -4.3827 -1.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 -1.5756 1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5479 1.9872 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6239 -0.5071 0.8198 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7497 3.0488 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7352 1.3122 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 11 1 0 0 0 0
4 41 1 0 0 0 0
5 12 1 0 0 0 0
5 43 1 0 0 0 0
6 20 1 0 0 0 0
6 22 1 0 0 0 0
7 15 1 0 0 0 0
7 46 1 0 0 0 0
8 22 2 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 21 2 0 0 0 0
17 19 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
20 42 1 0 0 0 0
21 25 1 0 0 0 0
21 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
27 49 1 0 0 0 0
28 30 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one
4.2 InChl
InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1
4.3 InChlKey
IKTPWMTZNXOEIV-VRKGAULQSA-N
4.4 Canonical SMILES
C1C(OC(=O)C2=C1C=CC=C2OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
4.5 lsomeric SMILES
C1C(OC(=O)C2=C1C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)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
