3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
4.0838 -0.4319 0.3920 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1393 1.7010 0.4441 O 0 0 0 0 0 0 0 0 0 0 0 0
7.8689 1.1125 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3757 -1.6638 -0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5172 2.7572 -0.6683 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4712 -3.0996 0.1376 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1092 1.0229 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6101 -2.3443 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3394 -2.8562 -0.1318 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8291 -2.0671 -0.2405 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5744 2.6211 -0.1241 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6143 0.6170 -0.4711 C 0 0 1 0 0 0 0 0 0 0 0 0
6.4508 -0.8152 0.0381 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4884 1.5171 0.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0274 -1.3204 -0.2091 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1195 0.8730 -0.1810 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8062 -2.7036 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8399 1.2815 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2457 1.1214 -0.8876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1229 1.0180 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8029 0.4277 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0792 0.6934 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 0.5899 1.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2026 -0.0252 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9305 -0.5737 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 -1.3261 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 0.7302 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9730 -1.6901 -0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3043 -0.8120 -0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3334 1.8064 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7061 1.5728 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1903 0.2661 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6671 0.6385 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6902 -0.8451 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6401 1.7493 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8143 -1.3821 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9128 0.8162 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9493 -2.6951 1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4696 -3.4538 -0.0434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8452 1.1228 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4302 -2.4984 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7816 3.2992 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8849 -2.4265 0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 1.3407 -1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5874 1.1422 2.4971 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 0.5755 -1.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7534 0.3866 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 2.8228 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2629 0.0987 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 -1.9743 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7985 -2.0105 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0689 3.4502 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 16 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 13 1 0 0 0 0
4 41 1 0 0 0 0
5 14 1 0 0 0 0
5 42 1 0 0 0 0
6 17 1 0 0 0 0
6 43 1 0 0 0 0
7 24 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 50 1 0 0 0 0
9 28 2 0 0 0 0
10 29 1 0 0 0 0
10 51 1 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 13 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 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 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 23 2 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 28 1 0 0 0 0
27 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
30 48 1 0 0 0 0
31 32 2 0 0 0 0
32 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,5,7-trihydroxy-2-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-3-1-8(2-4-10)20-18(28)16(26)14-11(24)5-9(23)6-12(14)31-20/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
4.3 InChlKey
AUCGRWHWAGXNQS-HMGRVEAOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)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
