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
1.4791 -2.0232 0.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 -0.3374 -0.6190 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1371 -0.6424 -0.4677 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1955 -3.3053 -1.1915 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5645 -0.2387 1.7735 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5687 -4.5764 0.5769 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2372 1.6404 -0.0276 O 0 3 0 0 0 0 0 0 0 0 0 0
-3.5262 -3.0303 -0.3808 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8345 0.3239 0.2791 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8940 5.3923 0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7662 -1.0291 -0.5085 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6194 -2.5110 -0.1579 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9792 -0.1587 0.4726 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1358 -2.8754 -0.0207 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5309 -0.6321 0.5862 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9547 -4.3116 0.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -0.0897 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 1.3098 -0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4334 -1.0507 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -0.7243 -0.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2030 0.6166 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0356 2.3847 -0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 -1.7116 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5431 0.9687 0.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 2.6151 -1.2247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 3.1652 1.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1722 -1.3568 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5271 -0.0185 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 3.6254 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1386 4.1756 1.0701 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9569 4.4057 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -0.8567 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 -2.7295 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 0.8878 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6217 -2.7824 -0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0718 -0.1051 1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4029 -4.4485 1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3944 -5.0296 -0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 0.3002 -0.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7190 -3.1164 -2.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0816 0.3766 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 -5.4926 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1510 -2.0832 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8124 2.0129 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7494 2.0238 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4541 2.9927 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9431 -2.1241 -0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4446 3.7960 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2450 4.7798 1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3441 -3.5556 -0.3541 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3778 -0.4825 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3690 5.4106 -0.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 39 1 0 0 0 0
4 12 1 0 0 0 0
4 40 1 0 0 0 0
5 13 1 0 0 0 0
5 41 1 0 0 0 0
6 16 1 0 0 0 0
6 42 1 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 23 1 0 0 0 0
8 50 1 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
10 31 1 0 0 0 0
10 52 1 0 0 0 0
11 12 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 16 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 23 2 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 44 1 0 0 0 0
25 29 1 0 0 0 0
25 45 1 0 0 0 0
26 30 2 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
27 47 1 0 0 0 0
29 31 2 0 0 0 0
29 48 1 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
M CHG 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(2R,5S)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16?,17-,18?,19?,21+/m1/s1
4.3 InChlKey
ABVCUBUIXWJYSE-LYSKGYAKSA-O
4.4 Canonical SMILES
C1=CC(=CC=C1C2=[O+]C3=CC(=CC(=C3C=C2O[C@@H]4C(C([C@@H](C(O4)CO)O)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 南天竹子 |
Common Nandina Fruit |
Nandina domestica |
| 秋木瓜 |
Common Floweringquince |
Chaenomeles lagenaria [Syn. Chaenomeles speciosa] |
| 沙枣 |
Russianolive |
Elaeagnus angustifolia |
7. 相关靶点
8. 相关疾病
