3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
-1.2797 -0.8991 0.8766 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 0.6394 -0.5178 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3532 1.5754 -0.4009 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2135 -1.1144 -1.3451 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 1.3455 1.8765 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9303 -1.0717 0.3937 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 0.8328 -0.4628 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4413 -0.6494 -0.2408 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1551 1.3537 0.5874 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1332 -1.4455 -0.1341 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9129 0.4676 0.6591 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3809 -2.9059 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2230 0.4788 -0.3869 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0749 1.5341 -0.6940 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7328 -0.7388 0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4538 1.3696 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1117 -0.9033 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9721 0.1509 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4101 -0.0200 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7236 0.9839 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0539 -0.7682 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8912 2.3924 0.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 -1.4353 -1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 0.7717 1.5400 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 -2.9835 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9591 -3.4272 -0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4283 -3.4318 0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9570 1.2014 -1.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -2.0026 -1.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8718 0.4219 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6749 2.4847 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0842 -1.5790 0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1113 2.2005 -0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4936 -1.8629 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0387 0.8495 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 28 1 0 0 0 0
4 8 1 0 0 0 0
4 29 1 0 0 0 0
5 9 1 0 0 0 0
5 30 1 0 0 0 0
6 19 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 20 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 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 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 18 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxybenzaldehyde
4.2 InChl
InChI=1S/C13H16O6/c1-7-10(15)11(16)12(17)13(18-7)19-9-4-2-8(6-14)3-5-9/h2-7,10-13,15-17H,1H3/t7-,10-,11+,12+,13-/m0/s1
4.3 InChlKey
KTBXFUXBVKOEDM-HPMQQCADSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)C=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
