3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
-0.9974 -0.8075 -0.8929 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9643 1.9194 0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 -0.6747 1.2413 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2602 0.6939 0.4429 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 2.8384 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0455 -3.4350 -0.1533 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6881 -0.3942 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7917 1.1408 0.2572 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1636 -0.3385 0.1369 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7200 1.5101 -0.7664 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9116 -1.2262 0.1269 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5411 0.5364 -0.7266 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2486 -2.6889 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5957 0.4263 0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0101 -0.8419 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5284 1.4243 0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3716 -1.1151 -0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8899 1.1511 0.4435 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3115 -0.1186 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4608 1.3870 1.2737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7435 -0.4987 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1713 1.4986 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3989 -1.1794 1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 0.7693 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7233 -2.8133 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9103 -3.1010 0.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5809 1.7681 0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8428 -0.2039 1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 2.8456 0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4869 -3.0867 -0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3001 -1.6389 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2041 2.4145 0.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6879 -2.1095 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 1.9361 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9946 -1.3148 -0.3707 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3700 0.3277 0.1062 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 8 1 0 0 0 0
2 27 1 0 0 0 0
3 9 1 0 0 0 0
3 28 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 29 1 0 0 0 0
6 13 1 0 0 0 0
6 30 1 0 0 0 0
7 19 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S,6R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H17NO6/c13-6-1-3-7(4-2-6)18-12-11(17)10(16)9(15)8(5-14)19-12/h1-4,8-12,14-17H,5,13H2/t8-,9-,10+,11-,12+/m1/s1
4.3 InChlKey
MIAKOEWBCMPCQR-ZIQFBCGOSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1N)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC(=CC=C1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
