3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-0.9308 2.1763 1.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1503 -1.7920 -0.9493 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1574 -1.4135 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4511 1.3912 -0.0677 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6710 0.5215 -0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1440 -0.4708 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0337 2.4336 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7236 0.5320 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8510 1.3364 -1.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0122 3.4444 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3944 -0.2375 -0.5045 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0568 0.5678 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6065 -2.2707 1.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6331 -2.2236 -1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4634 -1.0185 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1256 -0.2131 2.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8289 -1.0062 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7236 -1.7573 -2.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2838 -0.0552 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2941 -1.0320 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5599 0.1140 1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8959 3.0404 -1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 1.9335 -2.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 2.0241 -0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6719 0.6856 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5692 1.9109 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 4.1568 -1.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9523 2.9532 -0.4098 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6610 4.0156 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5704 2.8286 0.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0686 -0.2141 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5344 1.1658 2.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0272 -1.6685 1.9738 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7935 -2.8824 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4059 -2.9403 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5205 -1.6428 -1.9556 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3406 -3.0220 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6752 -2.6962 -0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4099 -0.2051 3.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6606 -1.6125 1.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8430 -0.7589 -2.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7034 -2.1402 -2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3801 -2.4301 -2.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 6 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 2 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(dimethylamino)-3-(3-methoxyphenyl)-2-methylpentan-3-ol
4.2 InChl
InChI=1S/C15H25NO2/c1-6-15(17,12(2)11-16(3)4)13-8-7-9-14(10-13)18-5/h7-10,12,17H,6,11H2,1-5H3
4.3 InChlKey
PZNRRUTVGXCKFC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C1=CC(=CC=C1)OC)(C(C)CN(C)C)O
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
