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
0.9894 0.5629 -0.3373 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6911 -1.2154 -0.3857 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 1.5363 0.4597 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0867 -1.5051 -0.4323 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3092 -2.7650 0.3927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5687 3.2383 0.1329 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0037 0.8377 -0.4072 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5157 -0.6819 0.2261 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3977 0.7877 -0.1783 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2959 -1.4815 -0.2317 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0355 1.3550 0.2278 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9940 -0.7770 0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8487 2.7853 -0.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3452 -1.0194 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8176 -0.9082 1.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 -0.6412 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1012 -0.4134 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4270 -0.1466 -1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9061 -0.0324 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2440 0.4838 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6582 -0.7815 1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5468 0.8808 -1.2611 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3394 -1.6546 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9189 1.3575 1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -0.7765 1.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8945 2.8395 -1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6002 3.4608 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4445 -0.6783 -0.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3006 1.4658 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2730 -2.6328 1.3554 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0900 2.6265 -0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2128 -1.2168 1.9468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7740 -0.7276 -2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4616 -0.3342 2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0362 0.1441 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5661 0.5504 1.5519 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,4S,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-UJPOAAIJSA-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
7. 相关靶点
8. 相关疾病
