3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-0.8819 0.8048 0.3929 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 -0.8572 0.6551 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1620 1.7842 -2.4688 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6372 -1.7559 -0.8994 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1358 0.3187 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2548 1.1230 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2802 -1.1631 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6128 0.5157 0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6903 -1.6482 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1278 0.6639 -0.5969 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4520 0.4188 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1488 1.9102 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 -0.7797 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9824 1.4071 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3608 -0.9897 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2022 1.1970 1.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8914 -0.0013 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4082 -2.9484 -1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2342 0.4511 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2108 2.1697 0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 1.1265 1.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 -1.3064 1.3360 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5445 -1.7636 -0.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8438 0.5981 -0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3976 1.0447 0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8081 -2.6843 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8981 -1.6202 -1.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0878 -0.1936 -1.2463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3272 2.8228 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8125 2.0438 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4570 2.3431 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9520 -1.8938 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 1.9654 2.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8408 -0.1639 1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 2.5924 -3.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8591 -3.6128 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 -3.4759 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3788 -2.7522 -1.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 12 1 0 0 0 0
3 35 1 0 0 0 0
4 13 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 33 1 0 0 0 0
17 34 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
(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethanol
4.2 InChl
InChI=1S/C14H20O4/c1-16-13-5-3-2-4-12(13)14(10-15)18-11-6-8-17-9-7-11/h2-5,11,14-15H,6-10H2,1H3/t14-/m0/s1
4.3 InChlKey
DBNLRXIWDMHQDJ-AWEZNQCLSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(CO)OC2CCOCC2
4.5 lsomeric SMILES
COC1=CC=CC=C1[C@H](CO)OC2CCOCC2
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
