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
-3.5231 -0.1245 0.5906 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7689 -0.7940 -1.5156 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5852 2.0875 -1.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7808 2.5637 1.6860 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3179 1.3036 -2.6851 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7757 -0.0540 3.2260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8689 -0.2428 -0.4128 O 0 3 0 0 0 0 0 0 0 0 0 0
-0.3225 -4.5487 0.0993 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5944 3.0838 -1.4770 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5333 2.5572 0.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2678 1.8593 -0.5406 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3541 1.4362 0.9264 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6113 0.7753 -1.3925 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9932 0.9373 1.4254 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3088 0.2888 -0.7577 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0652 0.3927 2.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5941 -1.3310 -1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 -0.5324 -0.9650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5361 -2.6771 -0.7037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 -1.0810 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 -2.4307 -0.1408 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3394 -3.2289 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0755 -2.9665 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9852 -0.7519 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1522 -2.1802 0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1841 0.1226 0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3350 1.2073 -0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1568 -0.1417 1.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 2.0277 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2803 0.6788 1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4312 1.7636 0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7348 2.8122 -0.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1153 0.6551 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2973 -0.0665 -1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2498 1.7459 1.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5854 1.1151 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3934 1.1615 3.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7449 -0.4642 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0898 1.2610 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0911 3.2465 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7040 2.0495 -2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 -0.3998 4.1321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4752 0.5135 -1.2567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4306 -3.2901 -0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1481 -4.0167 0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1043 -2.5853 0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 -4.9275 -0.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5770 1.4116 -1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0618 -0.9538 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0271 0.4664 1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8273 3.1111 -2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0955 2.2230 1.1639 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 20 1 0 0 0 0
7 24 2 0 0 0 0
8 22 1 0 0 0 0
8 47 1 0 0 0 0
9 29 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 20 2 0 0 0 0
18 43 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 46 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
M CHG 1 7 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5-hydroxychromenylium-7-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H20O10/c22-8-17-18(26)19(27)20(28)21(31-17)29-10-6-13(24)11-2-4-15(30-16(11)7-10)9-1-3-12(23)14(25)5-9/h1-7,17-22,26-28H,8H2,(H2-,23,24,25)/p+1/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
SZAWTLNZHROLAZ-YMQHIKHWSA-O
4.4 Canonical SMILES
C1=CC(=C(C=C1C2=[O+]C3=CC(=CC(=C3C=C2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
7. 相关靶点
8. 相关疾病
