3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-2.7661 1.2857 0.1286 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0367 -2.4027 0.7964 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7306 -2.2533 -0.2124 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2588 1.1386 -1.6909 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4113 1.6773 -0.4225 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4174 1.1204 1.7251 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6343 -0.1706 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7567 -0.0519 0.3680 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5383 -1.3190 0.0114 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0271 -1.1346 0.3221 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5641 0.1693 -0.2796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3975 1.1836 -0.2720 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9956 0.4579 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6484 0.4420 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 0.2020 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0019 1.1433 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2919 -0.9623 -0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 0.9154 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -1.1900 -0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5904 -0.2511 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8013 0.0700 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3957 -1.6127 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -1.1369 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5630 0.1178 -1.3764 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8926 2.0933 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 0.5698 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6826 -0.3323 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8373 -0.6341 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1547 -2.1769 1.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3546 -3.0543 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2311 0.2163 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7923 2.3694 -0.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 2.0585 1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5502 -1.7341 -0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0783 1.6466 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8184 -2.1019 -1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5996 -0.4292 -1.0485 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 9 1 0 0 0 0
2 29 1 0 0 0 0
3 10 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 31 1 0 0 0 0
5 13 1 0 0 0 0
5 32 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
10 11 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
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 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 20 2 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide
4.2 InChl
InChI=1S/C13H17NO6/c15-6-8-10(16)11(17)9(13(19)20-8)14-12(18)7-4-2-1-3-5-7/h1-5,8-11,13,15-17,19H,6H2,(H,14,18)/t8-,9-,10-,11-,13+/m1/s1
4.3 InChlKey
VSGKVJPCJOJUBP-CJJWORHMSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC2C(C(C(OC2O)CO)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2O)CO)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
