3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-6.4753 1.7541 -0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 0.5461 -0.2398 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1493 -0.3373 0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1027 -0.9727 0.5181 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2492 -0.5400 0.8753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8706 0.1411 -0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 0.3096 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 -2.0774 -0.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 -0.1265 0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1761 0.2252 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3444 0.3733 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2219 1.0112 -0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 -3.2455 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9971 1.3817 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 -0.5769 -0.9624 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 0.7232 -0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 1.4399 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4791 -0.5187 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 0.4897 -0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 -1.3819 1.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 0.3332 -1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 1.0777 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 1.3402 -0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 -0.0704 -1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 -2.4539 -0.6210 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -1.7946 -1.4205 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.6124 -0.2809 1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 -1.0493 -0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 1.2051 2.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 0.3973 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 -0.3509 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0044 1.9358 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 1.1633 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4948 -4.1519 -0.4512 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.4899 -3.4490 1.1637 H 1 0 0 0 0 0 0 0 0 0 0 0
0.8316 -3.1085 0.0098 H 1 0 0 0 0 0 0 0 0 0 0 0
2.4319 2.1293 0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 -1.3693 -1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 2.2278 1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0448 -1.2654 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4307 1.5469 -0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8399 -0.1867 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 41 1 0 0 0 0
2 19 1 0 0 0 0
2 42 1 0 0 0 0
3 16 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 13 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
15 18 2 0 0 0 0
15 38 1 0 0 0 0
17 19 2 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
M ISO 5 25 2 26 2 34 2 35 2 36 2
4. 国际命名与标识
4.1 IUPAC Name
4-[1-(4-hydroxyphenyl)propan-2-yl-(1,1,2,2,2-pentadeuterioethyl)amino]butanoic acid
4.2 InChl
InChI=1S/C15H23NO3/c1-3-16(10-4-5-15(18)19)12(2)11-13-6-8-14(17)9-7-13/h6-9,12,17H,3-5,10-11H2,1-2H3,(H,18,19)/i1D3,3D2
4.3 InChlKey
DJTCBAFIXOMULT-WNWXXORZSA-N
4.4 Canonical SMILES
CCN(CCCC(=O)O)C(C)CC1=CC=C(C=C1)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])N(CCCC(=O)O)C(C)CC1=CC=C(C=C1)O
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
