3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
-4.0284 -0.4522 -0.4210 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1416 1.5871 0.2891 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8612 0.8068 0.5020 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -0.4394 -1.6448 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5691 2.1407 1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 -3.3441 -0.8341 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 0.9717 -0.0628 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6071 1.8962 -2.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7089 -2.3432 0.7138 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4471 -2.8207 0.6196 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9142 -2.0270 0.2741 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5412 2.5716 -0.7279 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5936 0.1840 0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4045 -0.9439 -0.3236 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4921 1.2349 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9813 -1.5031 -0.2178 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1108 0.5761 0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7019 -2.5789 -1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8327 1.1899 0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0653 1.3459 -0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2665 0.6251 1.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 0.3720 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2683 0.9370 -0.9008 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0670 0.2158 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 -0.0597 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6113 -1.3335 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9808 -0.5785 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4641 0.6952 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0525 -1.6800 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3587 -0.8015 0.0621 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3237 1.7564 -0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7002 1.5379 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2165 0.2614 -0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5887 -0.2254 1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1551 -1.7244 -0.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6356 1.8302 -0.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 -1.9215 0.7844 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 0.1494 1.5578 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4633 -2.1459 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5519 -3.2614 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5411 0.1165 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6618 -1.1993 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 1.6321 2.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4317 -4.0245 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8402 0.5141 2.3234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 1.0574 -1.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4927 -0.2110 2.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 1.9242 -2.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9237 2.7517 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2894 0.0893 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2162 -3.1641 0.8370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 -2.6836 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4564 2.2424 -0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 41 1 0 0 0 0
4 14 1 0 0 0 0
4 42 1 0 0 0 0
5 15 1 0 0 0 0
5 43 1 0 0 0 0
6 18 1 0 0 0 0
6 44 1 0 0 0 0
7 25 1 0 0 0 0
7 28 1 0 0 0 0
8 20 1 0 0 0 0
8 48 1 0 0 0 0
9 26 1 0 0 0 0
9 51 1 0 0 0 0
10 29 2 0 0 0 0
11 30 1 0 0 0 0
11 52 1 0 0 0 0
12 32 1 0 0 0 0
12 53 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 45 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
25 26 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
27 29 1 0 0 0 0
27 30 2 0 0 0 0
28 31 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
31 49 1 0 0 0 0
32 33 2 0 0 0 0
33 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15+,17+,19-,21-/m1/s1
4.3 InChlKey
OIUBYZLTFSLSBY-HMFCTUEFSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)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
