3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-4.0545 -0.4785 -0.3548 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5297 1.8007 -0.1572 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0380 0.2404 0.5133 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9644 -2.4316 0.7474 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0809 1.3239 -1.1525 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9497 -2.9802 -0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2404 2.1549 0.1591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0278 -1.2497 -0.2431 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1990 -2.6791 -0.1829 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2958 -0.3143 0.2193 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6625 -0.0377 0.7602 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2889 -1.3625 0.0902 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7741 -1.5972 0.1738 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7933 1.1033 0.2319 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3163 0.7315 0.3596 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3533 -2.8300 -0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1707 1.6362 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4452 1.6603 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5285 1.4449 1.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5895 1.2991 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0611 1.4913 -1.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1442 1.2759 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0504 1.1212 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -0.2247 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 -0.2642 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8590 0.9321 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 2.1777 0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8378 -1.4819 -0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2519 0.9180 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9367 -0.2963 0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2310 -1.4935 0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9320 -1.5901 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5428 -0.1178 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6256 -1.3567 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0119 2.0432 0.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4589 -1.7437 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0812 0.5845 1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8296 -3.7384 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5942 -2.7229 -1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5520 -0.5161 0.8442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6728 -2.4465 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0322 1.5134 -1.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5389 -2.1642 -0.8425 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9483 1.8082 -2.2622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0807 1.4412 2.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4968 1.5105 -2.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 1.1300 2.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5215 3.2015 0.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8037 1.8495 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7195 -2.4615 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8518 -3.3996 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0105 -1.4158 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6514 -2.2164 1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7556 -2.0890 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 40 1 0 0 0 0
4 12 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 16 1 0 0 0 0
6 43 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 24 2 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
10 30 1 0 0 0 0
10 32 1 0 0 0 0
11 12 1 0 0 0 0
11 14 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
13 16 1 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 44 1 0 0 0 0
19 22 2 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 28 2 0 0 0 0
26 29 2 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 31 2 0 0 0 0
31 50 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-7-methoxy-3-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
4.2 InChl
InChI=1S/C22H22O10/c1-29-12-6-14(24)17-15(7-12)30-9-13(18(17)25)10-2-4-11(5-3-10)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
4.3 InChlKey
OFUWGCQDMVDLIR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C2C(=C1)OC=C(C2=O)C3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)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
