3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
-2.6537 -1.6162 -1.7601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5281 0.7947 1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 2.7681 -0.7605 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 1.3938 -0.3652 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6837 2.3497 0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8429 -1.2464 -0.6431 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0538 -2.4819 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7657 -0.6879 0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0811 -2.2072 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 0.4867 0.0288 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0243 -1.2450 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9068 1.7561 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8466 0.1247 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2251 -1.7249 0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8696 1.0144 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2481 -0.8352 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0703 0.5344 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2712 0.8222 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1625 -0.4684 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7567 -3.2699 0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5032 -2.8928 -1.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1955 -0.3873 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4260 -1.4964 0.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3686 -3.1609 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6146 -1.8519 1.8606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 0.1905 -0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 1.5719 -1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3342 2.1423 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0594 -1.9303 -2.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 0.5039 1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3739 -2.7899 -0.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 -0.0001 1.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1523 -1.2790 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3008 3.5528 -0.9955 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7933 2.4966 1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 1.6479 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7623 0.1678 -0.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 0.3197 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 29 1 0 0 0 0
2 10 1 0 0 0 0
2 32 1 0 0 0 0
3 12 1 0 0 0 0
3 34 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 20 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
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(3-hydroxy-4-methoxyphenyl)hexane-1,2,4-triol
4.2 InChl
InChI=1S/C13H20O5/c1-18-13-5-3-9(6-12(13)17)2-4-10(15)7-11(16)8-14/h3,5-6,10-11,14-17H,2,4,7-8H2,1H3
4.3 InChlKey
XVEUMUARZYYOBB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)CCC(CC(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
