3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
0.2278 2.2486 1.7955 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 -2.2493 1.7950 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9667 1.6952 -0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9669 -1.6949 -0.9334 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7523 0.2139 0.5853 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7521 -0.2140 0.5855 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5345 -0.3417 -0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5347 0.3417 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 1.7400 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9367 -1.7402 0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0302 -0.4036 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0304 0.4037 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8080 0.6881 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8080 -0.6879 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5950 -1.5509 0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 1.5510 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1888 0.6310 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1890 -0.6308 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9758 -1.6080 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 1.6081 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7728 -0.5171 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7729 0.5173 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 -0.2019 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1947 0.1968 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2024 -1.3537 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3109 0.2562 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2012 1.3538 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3112 -0.2559 -1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9876 1.9912 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6146 2.2705 -0.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9868 -2.0071 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5891 -2.2617 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3531 1.5790 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3599 -1.5818 -1.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9821 -2.4042 0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9826 2.4046 0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7067 2.3307 1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5766 -1.8060 2.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4304 -2.5016 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4304 2.5017 0.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8479 -0.5675 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8474 0.5746 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3987 2.4014 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8952 -1.4821 -0.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 17 1 0 0 0 0
3 43 1 0 0 0 0
4 18 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 12 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
18 22 2 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol
4.2 InChl
InChI=1S/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/m0/s1
4.3 InChlKey
DWONJCNDULPHLV-HOTGVXAUSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)O)CC(CO)C(CC2=CC(=CC=C2)O)CO
4.5 lsomeric SMILES
C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO
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
