3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
0.7594 -0.4490 -2.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2393 -4.3211 2.1168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5834 0.6482 0.1522 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7420 0.2373 1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4133 1.0015 1.2428 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3962 0.7383 -0.0542 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8205 2.0920 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 -0.0765 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5258 -0.7443 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7556 1.4308 -0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 2.8287 0.0414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5204 2.4796 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5848 -1.5771 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7291 0.3583 -1.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2344 -1.5440 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0610 -1.2451 -1.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2845 1.8179 -1.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4083 1.6461 1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3617 -2.9039 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0663 -2.6050 -1.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7775 -3.4343 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5272 2.4511 -1.3054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6511 2.2793 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1232 -3.7906 1.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2106 2.6819 -0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5019 -0.8283 1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 0.3565 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3489 1.9498 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 0.4331 2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 1.1540 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4296 2.4191 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4219 0.0833 1.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9236 2.6704 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8752 3.8199 -0.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 3.2635 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 2.0407 1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 3.5647 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9329 2.2927 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2009 -1.9712 1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5172 -2.1238 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8957 -1.8474 -0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5638 -0.3401 -1.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 0.3703 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1872 1.3402 -0.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6907 -1.1458 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7622 1.6424 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0208 1.3384 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3875 -3.0246 -2.7003 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 -4.4925 -1.1702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9632 2.7639 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 2.4561 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5883 -4.6205 0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9225 -3.2381 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1786 3.1739 -0.1262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3872 0.0833 -1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7694 -4.8911 2.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 55 1 0 0 0 0
2 24 1 0 0 0 0
2 56 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 30 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 32 1 0 0 0 0
9 15 1 0 0 0 0
9 16 2 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 19 2 0 0 0 0
15 45 1 0 0 0 0
16 20 1 0 0 0 0
17 22 1 0 0 0 0
17 46 1 0 0 0 0
18 23 2 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 21 2 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 52 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-(hydroxymethyl)phenol
4.2 InChl
InChI=1S/C22H31NO2/c1-16(2)23(17(3)4)13-12-20(19-8-6-5-7-9-19)21-14-18(15-24)10-11-22(21)25/h5-11,14,16-17,20,24-25H,12-13,15H2,1-4H3
4.3 InChlKey
DUXZAXCGJSBGDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N(CCC(C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C
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
