3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 1 0 0 0 0 0999 V2000
0.8298 1.6939 -0.5142 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3362 0.6450 1.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8956 3.8377 1.2555 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5580 2.3388 -1.0614 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8250 2.6395 2.8811 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1202 2.1593 -3.0482 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9767 -1.6108 -0.2903 O 0 3 0 0 0 0 0 0 0 0 0 0
-4.5353 2.2262 1.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2333 -2.2716 -1.9929 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6436 -1.2027 -1.2986 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1103 -4.4938 2.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8479 -4.1223 -0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5804 3.5570 0.7841 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5981 3.3442 -0.7299 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0406 2.3226 1.5059 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2140 2.8890 -1.2055 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7097 1.8771 0.8958 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1860 2.5806 -2.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 0.1724 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9095 -1.1364 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0040 0.8577 1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2274 0.3408 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3437 -1.9225 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1728 -0.8753 -0.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4375 1.0360 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3195 -1.3935 -0.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2092 -1.7271 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -2.8483 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5836 0.5150 -0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5244 -0.6979 -0.7109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3890 -2.4670 -0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8223 -3.5883 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6956 -3.3976 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 -1.2775 -1.8363 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9608 4.4306 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9117 4.2622 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7682 1.5022 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4604 3.6580 -0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0468 2.6444 1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8712 1.7686 -2.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4399 3.4639 -3.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8267 4.0920 2.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2385 1.4901 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6933 2.8043 3.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3336 1.3808 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0248 1.7970 1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 -2.3401 -1.3247 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9708 -1.0046 -1.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 -2.9935 2.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5247 1.0560 0.0387 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 2.6870 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4208 -2.0466 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3941 -4.4892 2.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8913 -4.7132 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0072 -1.4417 -2.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7172 -1.3367 -0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8077 -0.2871 -1.9871 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 42 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 1 0 0 0 0
5 44 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 20 2 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 31 1 0 0 0 0
9 34 1 0 0 0 0
10 30 1 0 0 0 0
10 52 1 0 0 0 0
11 32 1 0 0 0 0
11 53 1 0 0 0 0
12 33 1 0 0 0 0
12 54 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 23 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 26 2 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 31 2 0 0 0 0
27 48 1 0 0 0 0
28 32 1 0 0 0 0
28 49 1 0 0 0 0
29 30 2 0 0 0 0
29 50 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
34 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 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,5R,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18+,19+,20-,22-/m1/s1
4.3 InChlKey
CCQDWIRWKWIUKK-XJESJRCUSA-O
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[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
