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
-2.1317 -0.4096 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4673 -1.0172 1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9611 -4.0939 0.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7953 -1.4544 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1882 -3.7467 0.8802 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8715 1.2593 -2.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0221 1.4523 0.0859 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8327 -2.5413 0.8725 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -2.7930 0.2318 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1633 2.3773 -1.7044 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6113 1.1691 -1.0938 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4261 4.4697 1.0605 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0983 -3.1039 -0.4426 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9150 -1.9171 -0.9575 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0873 -2.6689 0.6184 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9760 -0.7856 -1.3926 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2745 -1.4658 0.1346 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7342 0.4607 -1.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7122 -0.4571 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8434 0.8519 0.4992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8917 -1.3429 0.6316 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1359 -0.7023 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1358 0.6682 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2732 1.8051 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3018 -1.4513 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 1.2998 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 2.5278 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8737 1.9781 1.8741 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4689 -0.8175 -0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4702 0.5554 -0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7912 3.4236 -0.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9330 2.8738 2.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3918 3.5966 0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5675 -3.5763 -1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5508 -2.2374 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5919 -2.4453 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3344 -1.1276 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6356 -1.7765 -0.7062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0679 1.0562 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5968 0.1962 -2.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5973 -4.3457 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2565 -1.0410 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7212 -3.9583 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3731 2.0490 -2.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3072 2.3693 -0.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 1.4317 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3772 -1.3995 -0.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1506 3.9875 -1.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3960 3.0053 2.9939 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4894 -3.1241 0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6213 2.9531 -2.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3191 0.5056 -1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6129 4.8806 0.1989 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 20 1 0 0 0 0
7 23 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 50 1 0 0 0 0
10 27 1 0 0 0 0
10 51 1 0 0 0 0
11 30 1 0 0 0 0
11 52 1 0 0 0 0
12 33 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 24 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 25 2 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
24 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 45 1 0 0 0 0
27 31 1 0 0 0 0
28 32 2 0 0 0 0
28 46 1 0 0 0 0
29 30 2 0 0 0 0
29 47 1 0 0 0 0
31 33 2 0 0 0 0
31 48 1 0 0 0 0
32 33 1 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
4.2 InChl
InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(24)5-12(14)31-19(20)9-2-1-7(23)3-10(9)25/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
4.3 InChlKey
FHFOMZFUWNHILS-DTGCRPNFSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O
4.5 lsomeric SMILES
-
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
