3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-1.6726 -1.4559 -0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3615 0.6657 0.7998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6728 -3.4239 2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0274 -5.0312 -2.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6159 1.3924 2.7532 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8103 3.2511 -1.2223 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3721 0.3785 -2.3708 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5078 3.9644 0.5940 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0308 2.4898 -1.6919 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2013 -0.2750 1.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2623 -0.8162 0.5029 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3476 -1.4316 1.9863 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0019 -2.3844 0.8749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -2.3495 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 0.2727 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0078 -3.3402 1.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3198 -3.2295 -1.3776 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3709 0.5409 0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9252 1.0037 -1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3504 -4.2275 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6897 -4.1691 -1.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6379 1.2024 1.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2439 1.5424 0.3443 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7982 2.0053 -1.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9577 2.2746 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8013 1.5437 0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6108 2.6008 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0368 0.7930 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 1.1135 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7031 2.9214 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9623 2.1777 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6863 0.2357 2.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8665 -1.5819 1.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9314 -1.9956 2.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 -1.0944 2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8399 -3.1818 -2.3315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -0.0210 1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0235 0.8187 -1.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1335 -4.9665 0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 1.7478 0.9154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5628 2.5702 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3295 -4.1394 2.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4695 -4.8500 -2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 3.1814 1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4034 -0.0439 -0.7200 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4572 3.6538 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6952 -0.3156 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1757 4.3609 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4908 3.2511 -1.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 42 1 0 0 0 0
4 21 1 0 0 0 0
4 43 1 0 0 0 0
5 22 2 0 0 0 0
6 25 1 0 0 0 0
6 46 1 0 0 0 0
7 29 1 0 0 0 0
7 47 1 0 0 0 0
8 30 1 0 0 0 0
8 48 1 0 0 0 0
9 31 1 0 0 0 0
9 49 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
12 13 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 17 2 0 0 0 0
15 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 41 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 44 1 0 0 0 0
28 29 2 0 0 0 0
28 45 1 0 0 0 0
29 31 1 0 0 0 0
30 31 2 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R)-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
4.2 InChl
InChI=1S/C22H18O9/c23-12-3-1-10(2-4-12)21-19(9-14-15(25)7-13(24)8-18(14)30-21)31-22(29)11-5-16(26)20(28)17(27)6-11/h1-8,19,21,23-28H,9H2/t19-,21-/m1/s1
4.3 InChlKey
SDZPYNMXGUHFMZ-TZIWHRDSSA-N
4.4 Canonical SMILES
C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)O)O)O
4.5 lsomeric SMILES
C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC(=O)C4=CC(=C(C(=C4)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
