3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.4795 0.7327 0.7812 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 -1.5653 0.7868 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3425 0.1815 -0.4995 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1101 2.7863 -0.7276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3372 -1.9447 -0.8712 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2396 3.1811 0.9368 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3390 -4.0565 -0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4182 2.0583 0.5752 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9379 0.3831 -0.6624 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5671 1.7005 0.0189 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1800 -0.7920 -0.0443 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0472 1.8573 0.1073 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6865 -0.4890 0.0760 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6529 3.1078 0.8870 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2311 -1.8349 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 -0.8462 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -1.1085 0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5952 -3.0839 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5607 -0.0529 0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8969 -2.3586 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 -3.3463 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 0.8225 -0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8094 1.8959 -0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0819 2.7718 -1.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 0.4342 -1.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 1.7327 1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6038 -1.0442 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5987 1.9265 -0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2403 -0.4159 -0.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 3.0715 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0283 4.0174 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7940 0.9497 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7112 2.7702 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 -1.7414 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0813 2.3752 1.3762 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9207 0.1243 1.0810 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2869 0.5743 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5159 -0.5173 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9339 -2.5747 -0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 -4.3155 -0.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8094 1.3215 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0509 0.2012 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0987 -4.8519 -0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 3.5061 -1.4281 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4345 2.1570 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1684 3.3010 -1.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 32 1 0 0 0 0
4 10 1 0 0 0 0
4 33 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 18 1 0 0 0 0
7 43 1 0 0 0 0
8 23 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 17 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]butan-2-one
4.2 InChl
InChI=1S/C16H22O8/c1-8(18)2-3-9-4-5-10(19)11(6-9)23-16-15(22)14(21)13(20)12(7-17)24-16/h4-6,12-17,19-22H,2-3,7H2,1H3/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
LMPCSMHAJDXHSV-IBEHDNSVSA-N
4.4 Canonical SMILES
CC(=O)CCC1=CC(=C(C=C1)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
CC(=O)CCC1=CC(=C(C=C1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
