3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
3.2987 -2.5871 -0.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9875 -0.5457 1.1890 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4108 0.9014 -0.5286 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2426 1.2089 0.4699 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5361 0.5067 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 2.6377 -0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0742 2.8379 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5756 1.4390 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 0.6519 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8340 -0.8336 0.0912 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9795 -2.0345 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1413 -1.2242 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8877 1.0458 -0.2578 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2375 1.4664 0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0669 -3.1031 0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1754 -0.3157 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1822 -0.0638 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3352 -0.4739 -0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2331 -1.5141 -0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1034 1.2144 1.5589 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0136 3.4023 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 2.7372 -1.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2943 3.1875 1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4891 3.5324 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1623 -0.3855 0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8546 0.6233 -1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3199 -2.0405 1.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3975 -2.1670 -0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6748 1.7832 -0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1533 2.4977 -0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4030 1.4839 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2561 -3.3632 1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7874 -4.0202 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1854 -0.6515 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 1.2323 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9241 -0.8729 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9246 0.4180 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6729 -2.4247 0.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0519 -1.7822 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6670 -1.1357 0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 15 1 0 0 0 0
2 17 2 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 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
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 16 1 0 0 0 0
13 16 2 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethyl]propanamide
4.2 InChl
InChI=1S/C16H21NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-6,12H,2-4,7-10H2,1H3,(H,17,18)
4.3 InChlKey
YLXDSYKOBKBWJQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3
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
