3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 1 0 0 0 0 0999 V2000
2.9561 1.1565 -0.6361 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9180 -1.0255 0.2959 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5882 -0.3392 1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2335 -1.6861 -1.1984 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5028 2.5550 -0.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 -0.2765 0.0538 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6442 3.8805 1.5171 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 3.6500 -0.2871 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0209 -4.7923 0.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 -4.3061 -0.0484 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7459 2.1401 -2.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9898 3.1921 -0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6795 0.3767 -0.0090 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8374 -0.3264 -1.0812 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1719 1.8080 0.1945 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3337 -0.2151 -0.8010 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6551 1.8046 0.4238 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0993 3.1914 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0074 -0.8003 0.5463 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6482 -1.5328 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3977 -2.0759 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7395 -1.1851 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9354 -2.5692 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5556 -0.6681 0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3073 -3.1010 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4489 -2.9137 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0706 0.2670 0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1571 -3.4370 0.1844 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4268 0.7217 -0.8747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6950 0.7946 1.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4072 1.7040 -1.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6755 1.7768 1.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0317 2.2315 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7325 0.3659 -0.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0379 0.1600 -2.0446 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6759 2.2777 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8230 -0.5759 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3951 1.3068 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1365 0.1290 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8753 -1.0220 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1867 -1.6996 -1.3901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4715 2.5543 -1.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5137 -1.9189 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3330 -2.4810 0.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6942 0.4089 0.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3048 -3.5821 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2935 4.7949 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9356 0.3231 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4286 0.4505 2.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1538 2.1793 2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9160 -5.0399 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2127 1.6637 -2.9187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3088 3.4369 0.8782 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 20 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 41 1 0 0 0 0
5 15 1 0 0 0 0
5 42 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 47 1 0 0 0 0
8 18 2 0 0 0 0
9 28 1 0 0 0 0
9 51 1 0 0 0 0
10 25 2 0 0 0 0
11 31 1 0 0 0 0
11 52 1 0 0 0 0
12 33 1 0 0 0 0
12 53 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 18 1 0 0 0 0
17 38 1 0 0 0 0
19 21 1 0 0 0 0
19 27 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 26 2 0 0 0 0
21 25 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 45 1 0 0 0 0
26 28 1 0 0 0 0
26 46 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
29 31 1 0 0 0 0
29 48 1 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5R,6R)-6-[[(2R)-2-(3,4-dihydroxyphenyl)-5-hydroxy-4-oxo-2,3-dihydrochromen-7-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C21H20O12/c22-9-2-1-7(3-10(9)23)13-6-12(25)15-11(24)4-8(5-14(15)32-13)31-21-18(28)16(26)17(27)19(33-21)20(29)30/h1-5,13,16-19,21-24,26-28H,6H2,(H,29,30)/t13-,16-,17-,18-,19+,21+/m1/s1
4.3 InChlKey
YSORAXGDTRAEMV-SGEUTOBSSA-N
4.4 Canonical SMILES
C1[C@@H](OC2=CC(=CC(=C2C1=O)O)O[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)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
