3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 56 0 1 0 0 0 0 0999 V2000
-2.1512 0.7333 2.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5549 -0.7006 -0.2129 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0564 -0.0340 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5828 -0.3895 1.2144 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3208 0.0243 0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4423 -2.1536 -0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9442 -0.3201 -0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7277 -0.5516 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3542 1.5301 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2552 -2.6383 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9130 -2.8210 -1.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8302 -0.7155 0.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 1.1806 -0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 -1.4565 -0.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5557 -0.1591 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5527 1.9893 -1.5051 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1851 2.3799 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4158 -1.9918 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8417 -0.6944 1.2251 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2717 -1.6108 0.2655 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5836 3.3657 -1.7286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2161 3.7564 0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 4.2493 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8766 -2.9719 -1.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5741 -0.2331 1.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1131 1.0505 0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 0.0734 2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4516 -1.4557 1.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -0.4123 -0.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3983 -2.4628 0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3257 -0.7768 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7249 -3.5527 1.4401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2289 -3.0739 0.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2327 -2.0789 2.0531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4592 -2.3577 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6013 -3.8730 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0005 -2.8302 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 -0.0264 0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4871 -0.5484 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 -1.6595 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2490 1.5055 -1.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9880 1.4291 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 1.7864 0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4645 -1.7572 -1.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6847 1.3090 -2.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 2.0587 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5188 -0.4070 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2751 -2.0222 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7386 3.7495 -2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0838 4.4452 1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4390 5.3210 -0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9619 -2.9202 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4197 -2.7671 -2.7672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 -3.9885 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8762 0.8762 2.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 55 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 25 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 27 1 0 0 0 0
4 28 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 29 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 31 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 18 2 0 0 0 0
14 44 1 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
17 22 2 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 23 1 0 0 0 0
22 50 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
24 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R)-3-[di(propan-2-yl)amino]-1-phenylpropyl]-4-methylphenol
4.2 InChl
InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1
4.3 InChlKey
OOGJQPCLVADCPB-HXUWFJFHSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)O)C(CCN(C(C)C)C(C)C)C2=CC=CC=C2
4.5 lsomeric SMILES
CC1=CC(=C(C=C1)O)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2
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
