3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
-0.7838 -0.3756 1.3993 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4517 -1.4704 0.0531 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7182 1.0243 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9823 0.8514 -0.1952 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 -0.2647 -0.0226 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8536 -0.2471 -0.3794 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3697 1.0265 -0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3898 -1.4634 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 0.9192 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 -0.2168 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3684 1.1384 -1.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9108 1.9157 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4343 -1.5056 -0.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3687 -1.4306 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9401 -2.4098 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2327 1.8880 -0.0733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6283 0.8608 1.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 -1.2453 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4831 -1.4642 1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6991 0.9074 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4513 1.5973 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 18 1 0 0 0 0
2 6 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 20 1 0 0 0 0
4 9 1 0 0 0 0
4 21 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
9 16 1 0 0 0 0
9 17 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R)-2-methylbutane-1,2,3,4-tetrol
4.2 InChl
InChI=1S/C5H12O4/c1-5(9,3-7)4(8)2-6/h4,6-9H,2-3H2,1H3/t4-,5+/m1/s1
4.3 InChlKey
HGVJFBSSLICXEM-UHNVWZDZSA-N
4.4 Canonical SMILES
CC(CO)(C(CO)O)O
4.5 lsomeric SMILES
C[C@](CO)([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