3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
2.0370 1.5893 -1.5963 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5352 0.6072 -1.8710 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0466 -0.3684 0.2552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9307 -2.8604 0.5472 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 -0.0984 0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4332 3.0571 1.1017 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1660 -1.5629 0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2248 0.7015 0.4101 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 0.5467 -0.6994 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9783 0.6276 -0.5494 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6529 0.6982 0.6058 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6237 -0.4919 0.2844 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2748 -1.8800 -0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 1.9895 1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5647 -0.4286 0.4896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8066 -1.1805 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1831 -0.6506 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -0.2080 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 -0.6002 -1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2634 0.2849 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -0.1072 -1.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7420 0.3353 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1657 -0.3840 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2664 1.6033 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8964 -0.1235 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3197 -0.4193 1.3344 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2010 -2.0780 -0.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6262 -2.0093 -1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2344 1.5803 0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8478 1.9330 2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0754 1.5092 -1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5018 0.6628 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2691 0.5128 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6938 -3.7301 0.1823 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7739 -1.6515 1.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5368 -1.9393 -0.4371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6215 -0.2402 2.1089 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0463 -0.9400 -2.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8868 0.6300 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3136 -0.0673 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7381 0.7194 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 31 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 34 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 14 2 0 0 0 0
7 15 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 30 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
benzyl N-(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl)carbamate
4.2 InChl
InChI=1S/C14H19NO7/c16-6-10(12(19)13(20)11(18)7-17)15-14(21)22-8-9-4-2-1-3-5-9/h1-6,10-13,17-20H,7-8H2,(H,15,21)
4.3 InChlKey
GLXPSFVNAPWXDF-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC(=O)NC(C=O)C(C(C(CO)O)O)O
4.5 lsomeric SMILES
-
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
