3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
2.5887 -1.8063 0.0535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0925 -2.3841 1.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8821 0.3070 -1.7271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9644 2.4379 0.0795 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5071 -0.6820 -0.4964 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3181 1.4584 1.1245 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4520 -1.0091 -0.2889 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4531 -1.0425 0.8872 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9281 0.4056 -0.6682 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8182 -0.2788 0.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5802 1.1345 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1937 0.7590 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6316 0.0173 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0299 1.0687 0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4424 -0.3855 -1.9295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0130 -1.4973 -1.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9261 -0.6533 1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0975 1.0082 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9019 1.2626 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4848 0.6226 0.8496 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2062 -1.7712 -0.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9163 -2.8789 1.3579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6283 1.0780 2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4451 -0.1374 -2.4735 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5696 2.3313 -0.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9323 1.6359 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4489 -0.6824 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5182 0.4436 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9854 -1.2345 -2.4486 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 24 1 0 0 0 0
4 11 1 0 0 0 0
4 25 1 0 0 0 0
5 10 2 0 0 0 0
5 13 1 0 0 0 0
6 12 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
12 23 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(6-methylpyrazin-2-yl)butane-1,2,3,4-tetrol
4.2 InChl
InChI=1S/C9H14N2O4/c1-5-2-10-3-6(11-5)8(14)9(15)7(13)4-12/h2-3,7-9,12-15H,4H2,1H3
4.3 InChlKey
JHZAQNFLUSEYDA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=CC(=N1)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 半夏 |
tuber of Pinellia |
Rhizoma Pinelliae |
7. 相关靶点
8. 相关疾病
