3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
-3.8017 0.8214 -1.0912 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 -1.9754 0.9994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 2.3187 0.9150 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 0.5639 0.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0539 0.6546 -0.6254 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4082 0.1568 0.1110 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0147 -1.2960 -0.2109 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2811 0.9640 0.7653 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1325 -2.0609 -0.9112 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 0.9919 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3572 0.2315 -0.3210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3731 0.3385 -1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6492 -0.2992 0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 -0.0812 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9446 -0.7187 1.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9543 -0.6097 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2712 0.1799 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1349 -1.3272 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0199 0.5545 1.7467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0533 -2.0401 -0.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3446 -1.6551 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -3.1153 -1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2105 1.3976 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6744 0.4789 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 -1.9634 1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 2.7717 1.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 1.0312 -1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 0.7486 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8881 -0.3994 1.7086 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 0.0037 -1.7178 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 -1.1304 2.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9629 -0.9364 0.5211 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 24 1 0 0 0 0
2 7 1 0 0 0 0
2 25 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 10 2 0 0 0 0
5 11 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,2R,3S,4S)-1-(phenylhydrazinylidene)pentane-2,3,4-triol
4.2 InChl
InChI=1S/C11H16N2O3/c1-8(14)11(16)10(15)7-12-13-9-5-3-2-4-6-9/h2-8,10-11,13-16H,1H3/b12-7+/t8-,10+,11-/m0/s1
4.3 InChlKey
BIVHIDUIIIYYKK-REHQUHHLSA-N
4.4 Canonical SMILES
CC(C(C(C=NNC1=CC=CC=C1)O)O)O
4.5 lsomeric SMILES
C[C@@H]([C@@H]([C@@H](/C=N/NC1=CC=CC=C1)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