3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
-0.7219 -0.1308 0.5860 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9941 -0.5398 -1.0632 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0664 -0.3320 0.0475 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6363 -0.2880 -0.4921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6051 -0.0319 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3845 -1.1821 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 1.2184 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 0.9476 0.8017 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 -1.0810 -0.1532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5164 1.3194 -0.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3018 0.1697 -0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7973 -2.5303 0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3413 2.4609 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1561 -1.1727 0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4138 -1.2197 -1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5217 0.5415 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4614 0.9085 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3293 1.8319 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7801 1.0879 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 -1.9679 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 2.2865 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9375 0.2443 -1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9516 -0.5462 -0.7136 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3537 0.2482 -0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0971 -2.5031 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -2.8949 -0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5729 -3.2587 0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 2.5862 -0.8103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3284 2.4326 0.9658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9703 3.3501 0.2188 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 3 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 10 2 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 2 0 0 0 0
9 20 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2,6-dimethylphenoxy)propan-2-amine
4.2 InChl
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3
4.3 InChlKey
VLPIATFUUWWMKC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)C)OCC(C)N
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
