3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.1784 2.1294 -1.6917 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2791 0.8722 -0.3730 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4272 -0.6558 -0.8859 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9956 -2.1877 0.2543 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5294 0.4562 1.2882 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1008 -1.5002 -1.6732 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 3.5009 0.2629 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7296 -3.1927 -0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3195 1.0333 1.0337 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9755 -1.2434 0.5673 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5109 0.1714 0.3327 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7369 -1.5055 -0.2891 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3825 1.2022 0.4768 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7063 -0.4000 -0.0620 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8515 2.6031 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6396 -0.2288 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 -1.0832 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1070 1.0500 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6453 -0.6591 0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9265 -2.4561 0.7124 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3435 1.4742 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1127 0.6196 0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7329 -1.3752 1.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9749 0.2345 -0.6585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3179 -2.4959 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0174 1.2382 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4046 -0.3986 0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1572 2.6398 -0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6823 2.9336 0.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6267 -3.0755 0.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1320 0.4093 2.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2949 -0.5846 -1.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0881 4.3844 0.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2529 -1.3171 1.4791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 -3.0006 1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9868 -2.4122 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7104 2.4708 -0.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 -4.0705 -0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4846 1.9416 0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 10 1 0 0 0 0
4 30 1 0 0 0 0
5 11 1 0 0 0 0
5 31 1 0 0 0 0
6 12 1 0 0 0 0
6 32 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 20 1 0 0 0 0
8 38 1 0 0 0 0
9 22 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 21 2 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-chloro-4-hydroxy-6-(hydroxymethyl)phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C13H17ClO8/c14-7-2-6(17)1-5(3-15)12(7)22-13-11(20)10(19)9(18)8(4-16)21-13/h1-2,8-11,13,15-20H,3-4H2
4.3 InChlKey
JLWQKNBNRNPHNP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=C(C=C(C(=C1CO)OC2C(C(C(C(O2)CO)O)O)O)Cl)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
