3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-0.0412 -0.5663 0.0199 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3142 -0.5107 -0.1548 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9578 0.4042 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1857 -1.1784 0.4249 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1379 -0.9171 0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3738 -0.2301 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6674 0.6678 0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2206 -2.6161 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8637 1.3127 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7104 1.0366 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1858 -0.8575 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8590 1.6756 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3344 -0.2184 -1.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6710 1.0482 -0.5827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1039 0.9494 -0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2823 -1.1730 1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2988 -2.0006 0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 -0.6116 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9278 0.3962 1.5871 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8221 1.3644 0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0569 -2.6478 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 -3.2352 0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1967 -3.0720 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6210 1.5439 -1.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1341 2.2364 0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0844 1.5367 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9328 -1.8431 -0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 2.6620 0.7334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9665 -0.7065 -1.7968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5651 1.5459 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9110 0.2141 -0.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4285 1.8626 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8937 1.1584 -1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 10 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 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 27 1 0 0 0 0
12 14 2 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-methoxyethoxy)ethoxymethylbenzene
4.2 InChl
InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
4.3 InChlKey
CNGTXGHYZBQUQS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(OCCOC)OCC1=CC=CC=C1
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
