3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 1 0 0 0 0 0999 V2000
1.6006 0.5801 -0.3419 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5384 -1.4811 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3078 -1.1873 -0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9958 1.5131 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -2.7811 0.2635 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 3.2248 0.2553 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0633 -0.4882 2.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 0.3287 -2.3430 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9962 1.5923 -0.0772 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 -0.6902 0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9981 0.7994 -0.0594 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9091 -1.4650 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6162 1.3413 0.3139 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5881 -0.7846 0.0703 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4467 2.7966 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7322 -1.0165 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4936 -0.5736 -1.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2658 -0.9849 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5610 -0.5102 1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7890 -0.0990 -1.2719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -0.0673 0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6768 0.4295 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7346 -0.4769 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2021 -0.8464 1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1947 0.9567 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9985 -1.5791 -1.3758 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4495 1.2833 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -0.8446 1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 2.8988 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1809 3.4454 0.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2431 -1.0782 -1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8221 1.3913 1.6150 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8199 -2.7022 1.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 4.1507 -0.0284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0763 -0.5980 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6835 -1.3461 1.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3929 -0.8319 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3969 0.6228 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9726 -0.1238 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3784 -1.5094 0.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6290 -0.4579 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,6-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
4.2 InChl
InChI=1S/C14H18O9/c1-5(16)10-7(17)2-6(3-8(10)18)22-14-13(21)12(20)11(19)9(4-15)23-14/h2-3,9,11-15,17-21H,4H2,1H3/t9-,11-,12+,13-,14-/m1/s1
4.3 InChlKey
ARYSAKCPIBLSDO-RGCYKPLRSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C(C=C1O)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
CC(=O)C1=C(C=C(C=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
