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
1.0294 -0.9740 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1254 -0.1519 0.8387 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5792 2.8220 0.2515 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1075 0.5813 -0.7480 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3035 2.3674 -0.1537 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4376 -3.2558 -0.1202 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4329 1.5236 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9906 1.6269 -0.2639 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9317 0.4634 0.0487 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6192 1.4171 0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2541 -0.8772 -0.2445 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0803 0.0152 0.0934 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1303 -2.0553 0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -1.0300 0.1777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9067 -0.2372 -0.8061 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8224 -1.8093 1.2178 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7846 -1.1741 -1.6402 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 0.7479 -0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8979 1.7746 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2424 0.5129 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6696 1.5962 1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0317 -0.9810 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1188 -0.0810 -0.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3269 -2.0356 1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0810 -2.0588 -0.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4510 -1.7816 -0.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6588 2.7285 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8441 0.5249 -1.6824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2623 0.3208 -1.4964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3668 2.2222 -1.1131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1366 -2.3404 1.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4861 -2.5500 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4129 -1.1449 1.8571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5524 -1.6726 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 -1.9411 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3092 -0.6113 -2.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0109 -3.9915 0.1546 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 27 1 0 0 0 0
4 9 1 0 0 0 0
4 28 1 0 0 0 0
5 10 1 0 0 0 0
5 30 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 26 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 29 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
(2S,3S)-2-methyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutanenitrile
4.2 InChl
InChI=1S/C11H19NO6/c1-5(3-12)6(2)17-11-10(16)9(15)8(14)7(4-13)18-11/h5-11,13-16H,4H2,1-2H3/t5-,6-,7+,8+,9-,10+,11+/m0/s1
4.3 InChlKey
LHNFRFAOVVPESM-WOJXGVEBSA-N
4.4 Canonical SMILES
C[C@@H](C#N)[C@H](C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)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
7. 相关靶点
8. 相关疾病
