3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
2.4345 0.4498 -0.3769 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 0.6445 0.9690 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2028 3.6911 1.4216 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 3.2983 1.6037 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1955 2.7382 -1.1206 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 -1.3343 -0.0158 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4146 -0.7937 -2.6238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2490 2.5833 0.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 3.3548 -0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8785 -0.0575 -0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6167 -4.1376 -1.6721 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2417 -5.4418 0.7009 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 3.0284 0.4507 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2299 2.3245 1.1532 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2719 2.0288 -0.2991 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5091 1.3631 0.2083 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4213 1.1057 -1.1749 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5720 0.2756 0.1700 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2424 -0.9741 0.7433 C 0 0 2 0 0 0 0 0 0 0 0 0
4.2657 0.0248 -1.8425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5679 1.4146 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 -2.1701 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9722 1.0386 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3071 -0.3134 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 2.0235 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2331 -2.6127 -0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0024 -2.8224 1.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6194 -0.6797 -0.4733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2634 1.6501 -0.5143 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5968 0.3016 -0.6412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0908 -3.7127 -0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8600 -3.9222 1.9062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4043 -4.3673 0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0282 3.8058 -0.2329 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5891 1.7949 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8506 1.4485 0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0216 1.9389 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 1.6741 -1.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2843 0.1189 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5559 -0.7882 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7573 -0.6148 -1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0257 0.4480 -2.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6275 4.3046 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9564 3.7790 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8909 2.1161 -1.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -1.1671 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0102 -2.1182 -1.4129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4134 -2.4870 2.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8775 -1.7317 -0.5689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0291 2.4110 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0962 -4.4227 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7404 3.4981 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9304 -1.0274 -0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1867 -4.9059 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3433 -5.7646 1.6128 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 16 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 43 1 0 0 0 0
4 14 1 0 0 0 0
4 44 1 0 0 0 0
5 15 1 0 0 0 0
5 45 1 0 0 0 0
6 19 1 0 0 0 0
6 24 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
8 21 2 0 0 0 0
9 25 1 0 0 0 0
9 52 1 0 0 0 0
10 30 1 0 0 0 0
10 53 1 0 0 0 0
11 31 1 0 0 0 0
11 54 1 0 0 0 0
12 33 1 0 0 0 0
12 55 1 0 0 0 0
13 14 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 20 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 28 2 0 0 0 0
25 29 1 0 0 0 0
26 31 1 0 0 0 0
26 47 1 0 0 0 0
27 32 2 0 0 0 0
27 48 1 0 0 0 0
28 30 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 2 0 0 0 0
32 33 1 0 0 0 0
32 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
4.2 InChl
InChI=1S/C21H22O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-27,29-30H,6H2/t13-,15-,17+,18-,19+,20-,21+/m1/s1
4.3 InChlKey
FVQOMEDMFUMIMO-FHVPTPGYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1C2C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
4.5 lsomeric SMILES
C1=CC(=C(C=C1[C@H]2[C@@H](C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)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
