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
1.1081 -0.4211 0.4720 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1730 1.0249 -0.8363 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5884 1.4669 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6920 -1.1702 0.5606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1584 1.7695 -2.2571 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0077 -2.7795 1.8805 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2955 0.1628 1.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 -2.3573 -2.4077 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2739 1.4142 2.3442 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 0.5016 -0.7407 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5301 -0.3454 0.5319 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2080 1.2196 -0.9408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2812 -1.2286 0.5843 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0299 0.2589 -0.7786 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1871 -1.9962 1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 0.3339 -0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2263 0.6199 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6476 -0.6643 -1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4169 -0.0974 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8381 -1.3814 -1.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9072 1.6662 1.3024 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7227 -1.0980 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3493 3.1011 1.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7869 -0.1103 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5736 0.3131 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1202 2.0603 -0.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2805 -1.9598 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0378 -0.4697 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1233 -1.3171 2.7558 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0419 -2.6636 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4189 0.9803 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6585 -1.7631 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2365 1.0381 -2.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2561 -2.1769 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9784 -0.8829 -2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6504 -1.6579 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0088 3.4227 1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8936 3.1719 0.1020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4672 3.7441 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0603 -0.4325 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9966 -2.7488 -2.1752 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 40 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 21 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 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2,4-dihydroxy-6-[(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(18)2-6(17)3-8(10)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
GFKQVLKFPJGJEP-RGCYKPLRSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=C(C=C1OC2C(C(C(C(O2)CO)O)O)O)O)O
4.5 lsomeric SMILES
CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)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
