3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 1 0 0 0 0 0999 V2000
0.0421 -1.8299 -0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4229 0.6312 -0.1791 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1190 -0.5824 0.4185 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0377 0.3134 -0.0422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4870 0.0076 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4129 -0.2460 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1448 -0.2451 -1.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0921 0.8050 1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7232 0.1450 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4079 0.2995 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3550 1.3496 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6867 -2.8627 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 1.0968 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7509 1.1181 -0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0041 -0.7621 1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9889 0.4584 -1.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9403 1.3158 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5446 -1.2329 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5077 -0.3492 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6915 -0.8487 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5888 1.0105 2.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 -0.8375 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8397 0.0477 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9189 0.1060 -2.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 1.9711 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6124 -3.7846 -0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1843 -3.0287 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -2.6521 0.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9959 1.5217 -0.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6123 2.1095 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6410 1.2363 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7662 0.7737 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
8 11 2 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 13 2 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R)-3-ethoxy-1-methoxypropyl]benzene
4.2 InChl
InChI=1S/C12H18O2/c1-3-14-10-9-12(13-2)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3/t12-/m1/s1
4.3 InChlKey
PLBORECMASCLCX-GFCCVEGCSA-N
4.4 Canonical SMILES
CCOCC[C@H](C1=CC=CC=C1)OC
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
