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
5.0980 0.3683 0.6319 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 2.5310 -0.0582 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0133 -2.0701 1.4066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0308 -1.2255 -0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 -1.7409 1.0851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3238 -3.0972 -1.0996 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9076 0.0135 0.1046 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 1.4177 0.9163 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5311 0.7775 -1.3741 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 0.2151 0.6918 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0329 1.1894 -0.3167 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3226 -1.2641 0.4505 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1496 -0.3957 0.2305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6083 1.0036 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6195 -0.4145 0.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5188 1.1426 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1213 1.0520 -0.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7099 -1.7345 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5810 0.0362 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8156 0.8290 -1.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3911 1.3665 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4011 0.4973 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3920 0.9767 -1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2528 -1.4408 0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5385 -0.8575 1.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9648 1.7441 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9983 1.3097 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7464 0.2181 1.5675 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2049 -1.1723 -1.7380 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7912 -1.6811 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3702 1.0562 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5598 -0.6312 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2816 0.6076 -2.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8559 1.5864 1.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4856 -0.2538 1.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4134 2.5416 -0.0441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 -1.7740 2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0868 -1.2901 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8348 -2.3261 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 -3.6047 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0889 -0.8949 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 35 1 0 0 0 0
2 11 1 0 0 0 0
2 36 1 0 0 0 0
3 12 1 0 0 0 0
3 37 1 0 0 0 0
4 13 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 18 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 16 2 0 0 0 0
8 21 1 0 0 0 0
9 17 1 0 0 0 0
9 20 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 16 1 0 0 0 0
11 23 1 0 0 0 0
12 18 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 17 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 19 1 0 0 0 0
15 28 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R)-1-[5-[(2S,3R)-2,3,4-trihydroxybutyl]pyrazin-2-yl]butane-1,2,3,4-tetrol
4.2 InChl
InChI=1S/C12H20N2O7/c15-4-9(18)8(17)1-6-2-14-7(3-13-6)11(20)12(21)10(19)5-16/h2-3,8-12,15-21H,1,4-5H2/t8-,9+,10+,11+,12+/m0/s1
4.3 InChlKey
FBDICDJCXVZLIP-VSSNEEPJSA-N
4.4 Canonical SMILES
C1=C(N=CC(=N1)C(C(C(CO)O)O)O)CC(C(CO)O)O
4.5 lsomeric SMILES
C1=C(N=CC(=N1)[C@H]([C@@H]([C@@H](CO)O)O)O)C[C@@H]([C@@H](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
