3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-2.4269 -2.0125 -0.6755 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3434 2.5400 0.2212 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 -1.1942 0.7577 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -2.0617 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1421 -2.2863 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9896 -0.8346 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 0.3997 -0.8182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 -0.9349 0.3487 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0101 -1.1507 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 0.1224 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3556 1.5336 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9972 0.1990 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1281 0.2217 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5719 1.4332 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8061 1.4939 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3622 2.5312 0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -2.9431 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5986 -1.9770 -1.4799 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4168 -3.2117 0.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6660 -2.3872 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5339 -0.4264 1.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6201 0.4919 -1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5467 -1.8906 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9212 0.1675 1.5049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1465 0.9755 0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 2.4923 -1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9424 0.1077 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9871 0.1251 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7668 -0.6154 0.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1473 2.2879 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8552 3.4514 0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 14 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 11 1 0 0 0 0
7 22 1 0 0 0 0
8 12 2 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
10 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
15 16 3 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(4-hydroxyphenyl)ethyl]pent-4-ynamide
4.2 InChl
InChI=1S/C13H15NO2/c1-2-3-4-13(16)14-10-9-11-5-7-12(15)8-6-11/h1,5-8,15H,3-4,9-10H2,(H,14,16)
4.3 InChlKey
CQZJBJSXQYZLEX-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCCC(=O)NCCC1=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
