3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 1 0 0 0 0 0999 V2000
1.7004 1.2040 2.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1691 -1.0376 1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8946 -2.7663 -0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3062 -1.3871 -2.1720 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5697 3.6099 -0.2023 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2613 0.9310 -1.9174 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 0.6889 0.2207 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0007 0.7860 0.8778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1939 -0.7441 0.8940 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8852 1.2935 -0.0454 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6450 -1.3704 -0.4362 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9338 -0.7378 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6960 2.7935 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3759 0.5568 -0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6516 -0.0643 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8146 0.2576 -0.9811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6324 -0.9434 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0123 -0.3257 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -1.5268 1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0202 -1.2179 0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9426 1.2893 0.6329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -1.2365 1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1461 1.0943 -1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8518 -1.2789 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7583 -0.8707 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8071 0.3255 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6048 0.4724 1.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2749 3.1415 0.4745 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4234 0.8926 2.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2897 -2.0025 1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1726 -3.1226 -1.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1285 -0.9681 -2.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8265 0.9541 -1.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7238 -1.2353 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9391 -0.0847 -1.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8358 -2.2277 1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9526 -1.6733 0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 13 2 0 0 0 0
6 14 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 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 13 1 0 0 0 0
10 23 1 0 0 0 0
11 12 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
13 28 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-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]benzamide
4.2 InChl
InChI=1S/C13H17NO6/c15-6-9(11(18)12(19)10(17)7-16)14-13(20)8-4-2-1-3-5-8/h1-6,9-12,16-19H,7H2,(H,14,20)/t9-,10+,11+,12+/m0/s1
4.3 InChlKey
QCYHKZRHOGVACA-IRCOFANPSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NC(C=O)C(C(C(CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](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
