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
1.0504 -0.5394 0.4619 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6048 0.9426 -1.5494 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5443 -1.3673 -0.3206 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0872 1.4873 0.6659 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2484 2.8806 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7527 -3.2332 0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7159 -0.7308 -1.3064 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5276 0.8233 -0.1265 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4717 -0.6521 0.2791 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2893 1.5514 0.4022 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1288 -1.2836 -0.1132 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9986 0.8185 0.0235 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0140 -2.7184 0.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3357 0.9683 0.4574 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0871 0.5217 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8450 0.8926 -0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3606 -0.0064 1.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1185 0.3646 -1.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 -0.0848 0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 -0.6351 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4407 1.2926 0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5951 -0.7024 1.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3551 1.6235 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 -1.3035 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8501 0.8556 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0743 -2.7646 1.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7852 -3.3661 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8093 0.5517 -1.9444 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 -2.2161 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2212 2.8254 -1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0698 -2.6512 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6890 0.5806 2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 1.2546 -1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 -0.3527 2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 0.3169 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7551 -0.9741 0.7064 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 8 1 0 0 0 0
2 28 1 0 0 0 0
3 9 1 0 0 0 0
3 29 1 0 0 0 0
4 12 1 0 0 0 0
4 14 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 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 33 1 0 0 0 0
17 19 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzaldehyde
4.2 InChl
InChI=1S/C13H16O7/c14-5-7-1-3-8(4-2-7)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
OLZAGZCCJJBKNZ-SYLRKERUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1C=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 神鹿山龙眼 |
Nilgiris Helicia |
Helicia nilagirica |
7. 相关靶点
8. 相关疾病
