3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-1.5490 0.3171 1.1402 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 -0.8180 -0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 -0.3764 -2.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 0.8137 0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 -2.0036 0.4987 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9362 3.1916 1.3122 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8809 -3.5108 0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7783 -0.5162 -1.3321 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0434 0.8593 -0.7102 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2329 -1.5251 -0.3142 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8649 1.3144 0.1628 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1357 -0.9317 0.5777 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1633 2.6081 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2117 -0.9728 0.6836 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3425 -0.1256 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5852 -2.3912 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2631 0.4440 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4659 0.0873 -1.2246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3070 1.2266 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5098 0.8699 -1.7180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4303 1.4396 -0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7000 -0.9093 -1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1917 1.6043 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8179 -2.3902 -0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9782 1.4692 -0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0061 -1.6176 1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7652 2.4263 1.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6763 3.3273 0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1901 0.2305 -3.0399 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 0.5636 -0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 -2.4210 -0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9741 -0.5907 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1494 4.0146 1.7841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1799 0.2851 2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7686 -0.3537 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0241 1.6698 1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6075 1.0338 -2.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2435 2.0484 -1.2227 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 29 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 16 3 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-phenyl-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetonitrile
4.2 InChl
InChI=1S/C14H17NO6/c15-6-9(8-4-2-1-3-5-8)20-14-13(19)12(18)11(17)10(7-16)21-14/h1-5,9-14,16-19H,7H2/t9-,10?,11?,12?,13?,14?/m0/s1
4.3 InChlKey
ZKSZEJFBGODIJW-FTPDJBBVSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)[C@H](C#N)OC2C(C(C(C(O2)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
