3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-1.1749 -1.7646 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2459 0.4951 0.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3939 -3.2583 2.3276 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 -4.8139 -2.1589 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6244 2.1145 -2.5369 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3637 0.6383 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5691 1.3097 2.9287 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0077 2.2359 -1.1298 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5382 0.9081 -2.1620 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 4.5345 0.9262 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8240 3.2360 -1.3885 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9349 -0.5877 1.5624 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8788 -1.2623 0.5584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0846 -1.6078 2.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6012 -2.4584 0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9839 -0.3261 0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0506 -2.4952 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7442 -3.2464 1.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4573 -3.2758 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1816 -0.2697 0.8167 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7996 0.4757 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2419 -4.0362 0.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6010 -4.0475 -1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 1.1620 1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8157 1.3362 -1.4351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1977 0.5907 0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0148 1.3938 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7494 1.7108 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 1.0425 -0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3717 2.8723 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1626 1.5581 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4121 3.3882 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 2.7310 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8277 -0.2837 -2.4918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5097 -0.1868 2.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -2.1300 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4133 -2.2799 2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -1.1437 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0472 -3.2829 -2.3081 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3218 -0.8943 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8648 0.4450 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1309 -4.6445 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 -3.8575 2.2713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6058 0.1280 -0.5127 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5238 -4.6999 -2.9418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0602 3.3850 2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7382 1.9414 -2.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3105 0.0159 1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7033 2.7105 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6288 4.8477 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1482 4.0490 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9792 -1.0628 -1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 -0.6631 -3.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7675 -0.0851 -2.6830 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 43 1 0 0 0 0
4 23 1 0 0 0 0
4 45 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
6 26 1 0 0 0 0
6 48 1 0 0 0 0
7 24 2 0 0 0 0
8 27 1 0 0 0 0
8 49 1 0 0 0 0
9 31 1 0 0 0 0
9 34 1 0 0 0 0
10 32 1 0 0 0 0
10 50 1 0 0 0 0
11 33 1 0 0 0 0
11 51 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 26 1 0 0 0 0
20 40 1 0 0 0 0
21 25 2 0 0 0 0
21 41 1 0 0 0 0
22 23 2 0 0 0 0
22 42 1 0 0 0 0
24 28 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 44 1 0 0 0 0
30 32 1 0 0 0 0
30 46 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4-dihydroxy-5-methoxybenzoate
4.2 InChl
InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
4.3 InChlKey
WVRDOLPMKOCJRJ-DENIHFKCSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C(=O)OC2CC3=C(C=C(C=C3OC2C4=CC(=C(C(=C4)O)O)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1O)O)C(=O)O[C@@H]2CC3=C(C=C(C=C3O[C@@H]2C4=CC(=C(C(=C4)O)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
