3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 46 0 1 0 0 0 0 0999 V2000
-7.1001 -2.0803 0.1535 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8544 -0.5598 -0.1576 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7425 0.9947 0.2324 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.4000 0.8594 -0.3357 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6019 -0.0946 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2199 -0.4738 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3196 2.2898 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9822 0.0180 0.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5086 0.9643 -1.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7279 -0.4964 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8967 -1.1199 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4341 3.4346 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2892 -0.9943 0.5818 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3435 -0.9241 -1.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4678 -0.0898 1.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7365 -0.9458 -1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8607 -0.1114 1.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4952 -0.5393 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5691 -0.1314 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2569 1.6525 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2062 -1.0724 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 -0.1072 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 -0.6856 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1616 -1.3199 -0.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6020 2.3981 -1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2416 2.4454 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4926 0.9428 0.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 0.0103 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 0.9714 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 0.1123 -2.3296 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9533 1.8902 -2.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9767 -1.1336 -1.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4655 -2.0887 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0913 3.2972 1.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5655 3.5844 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0037 4.3710 0.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7736 -0.0603 0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2434 -1.0187 1.6750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -1.2466 -1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9820 0.2476 2.0562 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2251 -1.2809 -2.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3885 0.2182 1.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1506 -2.0433 -0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3757 -0.7855 1.8575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6365 -0.2131 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3709 0.9214 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 43 1 0 0 0 0
2 18 1 0 0 0 0
2 19 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 8 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 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
9 31 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 2 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butan-1-ol
4.2 InChl
InChI=1S/C16H27NO2/c1-4-17(11-5-6-12-18)14(2)13-15-7-9-16(19-3)10-8-15/h7-10,14,18H,4-6,11-13H2,1-3H3
4.3 InChlKey
ZGZAPRVKIAFOPL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCCCO)C(C)CC1=CC=C(C=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
