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
0.6704 0.9061 -0.5026 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3734 -0.1834 -0.7850 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 -2.6597 -0.4078 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -0.2541 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1914 -2.5889 0.1232 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7971 3.3425 0.0896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7223 -0.5089 2.3021 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9904 -1.5586 0.1545 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7593 -0.2784 -0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5772 -1.5194 -0.4270 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9275 0.9586 0.1741 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1254 -0.2035 -0.0927 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6257 2.2463 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3457 0.5666 -0.0740 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.6494 0.5787 -0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8178 1.9960 0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2440 -0.8046 -1.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5573 -0.0353 1.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9643 -1.7327 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0285 -0.2720 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -1.6746 -1.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7406 1.0180 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2431 -0.1620 0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7766 2.2677 -1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5905 2.3652 0.2505 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 -2.5429 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7453 -0.2457 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2279 -2.4698 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 1.0362 -1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 1.1953 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4496 2.3958 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6149 2.6633 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0163 2.0867 0.8257 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1363 -0.7167 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5326 -1.4549 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5432 -1.2921 -0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2580 4.1502 -0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 13 1 0 0 0 0
6 37 1 0 0 0 0
7 18 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
10 12 1 0 0 0 0
10 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 18 1 0 0 0 0
15 17 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
4.2 InChl
InChI=1S/C11H19NO6/c1-3-11(2,5-12)18-10-9(16)8(15)7(14)6(4-13)17-10/h6-10,13-16H,3-4H2,1-2H3/t6-,7-,8+,9-,10+,11?/m1/s1
4.3 InChlKey
WEWBWVMTOYUPHH-GXUZYPEDSA-N
4.4 Canonical SMILES
CCC(C)(C#N)OC1C(C(C(C(O1)CO)O)O)O
4.5 lsomeric SMILES
CCC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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
