3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
3.6565 0.4745 -0.5264 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 -1.7386 -0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5989 -0.3958 0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7196 2.3378 0.2713 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5076 -2.1748 1.2030 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6523 3.0055 -0.8408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7498 -1.6801 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4246 1.4254 0.6342 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7285 0.7910 0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2694 0.0082 0.5708 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9293 1.2638 -0.2322 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3033 -1.1324 0.2501 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4399 1.5963 -0.1155 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8497 -0.6634 0.3105 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0399 2.7732 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6757 -1.5118 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 -1.5991 -1.3429 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0125 -1.1944 1.0385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0757 -1.0514 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4125 -1.3687 -1.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3631 -0.9641 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5277 -0.8102 -0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1151 0.4816 0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5864 0.5765 0.2483 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3299 -0.5127 -0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3794 -1.7646 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2320 1.7422 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7229 -0.4429 -0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6255 1.8095 0.6345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3695 0.7195 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2765 0.2231 1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2077 1.1167 -1.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5268 -1.5578 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 1.8465 0.9205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5888 -0.4130 1.3471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2216 2.5468 -2.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5838 3.6822 -0.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6237 -0.6020 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4504 2.5035 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2872 -1.8258 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4190 3.7548 -1.4148 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4751 -1.8443 -2.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5463 -1.1405 1.9830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -1.4362 -2.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8650 -0.7265 1.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0713 -2.7457 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6711 2.6019 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3046 -1.2907 -0.5923 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1205 2.7194 0.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0061 1.6647 0.4734 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 39 1 0 0 0 0
5 12 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 23 2 0 0 0 0
9 30 1 0 0 0 0
9 50 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 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 26 2 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 47 1 0 0 0 0
28 30 2 0 0 0 0
28 48 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-4-1-10(2-5-12)14-9-28-15-7-11(23)3-6-13(15)17(14)24/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
FIENOOOOPYEDMI-QNDFHXLGSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
