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 -1.7542 0.7108 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1493 0.3372 -0.1125 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4914 -0.5462 0.2399 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1028 0.9727 -0.5181 N 0 0 1 0 0 0 0 0 0 0 0 0
0.2492 0.5401 -0.8753 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8706 -0.1411 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8358 -0.3097 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0462 2.0774 0.4405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 0.1266 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1761 -0.2250 -2.1967 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 -1.0113 0.4326 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2489 3.2456 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 -1.3816 -0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0854 0.5769 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6968 -0.7232 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3907 -1.4399 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4790 0.5187 0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1316 -0.4898 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9107 1.3821 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6478 -0.3332 1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6858 -1.0777 -0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -1.3402 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5644 0.0703 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0590 2.4539 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 1.7946 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6125 0.2810 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6516 1.0492 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3667 0.3511 -2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1827 -0.3971 -2.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3025 -1.2049 -2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0045 -1.9359 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0007 -1.1635 1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8316 3.1086 -0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4898 3.4491 -1.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 4.1520 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 -2.1293 -0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5887 1.3693 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8935 -2.2279 -1.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0447 1.2654 1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4306 -1.5470 0.6294 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 16 2 0 0 0 0
3 19 1 0 0 0 0
3 42 1 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
4. 国际命名与标识
4.1 IUPAC Name
4-[ethyl-[1-(4-hydroxyphenyl)propan-2-yl]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)
4.3 InChlKey
DJTCBAFIXOMULT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CCCC(=O)O)C(C)CC1=CC=C(C=C1)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
