3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-1.7039 -0.7424 1.0360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4423 0.5793 -0.4782 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6677 1.3926 -0.9285 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3963 -1.4106 -1.3917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3186 1.5898 1.4976 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4134 -1.0234 -1.2082 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4418 0.6874 -0.7475 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7455 -0.7465 -0.3112 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5771 1.4040 0.2909 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4437 -1.4738 0.0531 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3362 0.5801 0.6296 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7068 -2.8605 0.6339 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8937 0.4838 -0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7568 1.4998 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3743 -0.6277 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6065 0.2911 0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1175 1.4031 -0.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -0.7243 0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0610 0.1878 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8218 -0.4895 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9311 0.6831 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4440 -0.7335 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3063 2.3986 -0.0799 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8204 -1.6062 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8501 1.0430 1.4994 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -2.7956 1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 -3.5187 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7646 -3.3288 0.9396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1964 0.8958 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7315 -2.2600 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4354 0.7234 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3798 2.3675 -1.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7187 -1.4388 0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7858 2.2007 -0.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1042 -1.5985 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 -0.3471 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4776 1.1890 0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 29 1 0 0 0 0
4 8 1 0 0 0 0
4 30 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 20 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 21 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 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 17 1 0 0 0 0
14 32 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]acetonitrile
4.2 InChl
InChI=1S/C14H17NO5/c1-8-11(16)12(17)13(18)14(19-8)20-10-4-2-9(3-5-10)6-7-15/h2-5,8,11-14,16-18H,6H2,1H3/t8-,11-,12+,13+,14-/m0/s1
4.3 InChlKey
OBJREHLZEIEGDU-CNJBRALLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2=CC=C(C=C2)CC#N)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)CC#N)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
