3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
4.8657 0.1443 0.6517 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8514 0.2151 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3083 2.4797 0.5122 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 2.5041 -0.5118 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6714 -2.3600 0.8101 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 -2.3246 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9620 -2.7145 -1.8700 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0373 -2.7248 1.8540 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7692 1.2718 1.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7223 1.2740 -1.1860 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 0.0428 0.6745 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4292 0.0679 -0.6667 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8461 1.2606 -0.0650 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7994 1.2831 0.0684 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0243 -1.3161 0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0582 -1.3090 -0.0848 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3310 1.2678 -0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3112 1.2785 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4042 -1.4473 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4381 -1.4395 1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6254 1.2688 -1.1897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5787 1.2774 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1660 0.0788 1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1599 0.0858 -1.7304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2052 1.2856 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1655 1.3126 1.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9465 -1.4795 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9861 -1.4964 -0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 -1.4030 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9308 -0.6888 -2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9527 -0.6937 2.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5215 -1.3736 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 1.2658 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0401 1.2803 2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2207 -0.6310 1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0621 1.0838 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2800 2.4443 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9394 2.5541 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 -2.2769 1.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4962 -3.1816 -0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3802 -3.3959 -1.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0710 -2.7814 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 35 1 0 0 0 0
2 12 1 0 0 0 0
2 36 1 0 0 0 0
3 13 1 0 0 0 0
3 37 1 0 0 0 0
4 14 1 0 0 0 0
4 38 1 0 0 0 0
5 15 1 0 0 0 0
5 39 1 0 0 0 0
6 16 1 0 0 0 0
6 40 1 0 0 0 0
7 19 1 0 0 0 0
7 41 1 0 0 0 0
8 20 1 0 0 0 0
8 42 1 0 0 0 0
9 17 2 0 0 0 0
9 22 1 0 0 0 0
10 18 1 0 0 0 0
10 21 2 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
13 17 1 0 0 0 0
13 25 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 20 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
18 22 2 0 0 0 0
19 29 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R)-1-[5-[(1R,2S,3R)-1,2,3,4-tetrahydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
4.2 InChl
InChI=1S/C12H20N2O8/c15-3-7(17)11(21)9(19)5-1-13-6(2-14-5)10(20)12(22)8(18)4-16/h1-2,7-12,15-22H,3-4H2/t7-,8-,9-,10-,11-,12-/m1/s1
4.3 InChlKey
NPWQIVOYGNUVEB-PAUJSFGCSA-N
4.4 Canonical SMILES
C1=C(N=CC(=N1)C(C(C(CO)O)O)O)C(C(C(CO)O)O)O
4.5 lsomeric SMILES
C1=C(N=CC(=N1)[C@H]([C@@H]([C@@H](CO)O)O)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
