3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
0.6933 0.6056 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6042 -1.3240 0.0374 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1416 -1.5941 -0.5273 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2929 1.2152 0.1366 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7281 -2.8043 0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6308 3.3352 0.1624 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1749 -0.1591 -2.9035 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1214 -0.8907 0.1833 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1117 0.5557 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7726 -1.5678 -0.0596 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8841 1.3021 0.2158 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6161 -0.6939 0.4260 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7904 2.7120 -0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7617 -0.6813 0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6632 -0.2686 -0.5961 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0274 -0.4461 1.7280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8387 0.3840 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2029 0.2063 2.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1085 0.6213 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 -0.5075 -2.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3927 -0.9410 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1270 0.5654 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6547 -1.8095 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9127 1.3839 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6528 -0.6149 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 2.6947 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6591 3.3187 -0.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9818 -1.1325 -0.3631 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2848 1.2176 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -2.6112 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1334 2.7840 -0.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3460 -0.7791 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5604 0.7169 -0.9659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4155 0.3869 3.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0243 1.1283 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4628 -1.0239 -2.2687 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 28 1 0 0 0 0
4 9 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 30 1 0 0 0 0
6 13 1 0 0 0 0
6 31 1 0 0 0 0
7 20 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 19 1 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
4.2 InChl
InChI=1S/C13H16O7/c14-5-7-3-1-2-4-8(7)19-13-12(18)11(17)10(16)9(6-15)20-13/h1-5,9-13,15-18H,6H2/t9-,10-,11+,12-,13-/m1/s1
4.3 InChlKey
BGOFCVIGEYGEOF-UJPOAAIJSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)C=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
