3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 1 0 0 0 0 0999 V2000
0.5466 0.6052 -0.2528 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0266 -1.5718 -0.3859 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1061 1.2227 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7511 -1.3334 -0.2098 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5311 -2.8175 0.5633 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 3.3268 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3816 -0.4741 -2.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 -0.8884 0.2530 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9699 0.5685 -0.2097 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6270 -1.5654 -0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6986 1.2981 0.2307 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4293 -0.7072 0.2919 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6443 2.7200 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9368 -0.7032 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7501 -0.2748 -0.9940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3200 -0.4958 1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9569 0.3667 -0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5268 0.1459 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3453 0.5775 0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1302 -0.9611 1.3322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0756 0.6026 -1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5988 -1.7839 -1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 1.3558 1.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -0.6523 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 2.7265 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4842 3.3241 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8476 -1.1101 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0175 1.2039 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5563 -2.6450 1.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 2.7776 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7069 -0.8413 2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6042 0.7077 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8314 0.3057 2.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2853 1.0761 0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0689 -0.1103 -2.8743 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 15 1 0 0 0 0
7 35 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 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 31 1 0 0 0 0
17 19 1 0 0 0 0
17 32 1 0 0 0 0
18 19 2 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(2-hydroxyphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-4-2-1-3-6(7)14/h1-4,8-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
4.3 InChlKey
NMZWIAATAZXMRV-RMPHRYRLSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)O)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C(C(=C1)O)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
