3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
3.0821 -1.4329 -0.2268 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4757 -1.6839 -0.5147 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4438 0.3763 0.4862 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0281 0.3988 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8607 1.7808 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6464 2.6942 0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4769 1.7210 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 -0.6231 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2473 -0.7157 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7896 -2.0888 0.2113 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 -0.3224 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8134 2.0219 -0.2386 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7310 -0.6159 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2611 -2.4866 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7321 0.9765 -0.3444 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5688 0.3133 1.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7423 2.1628 0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1055 1.7567 -1.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6271 3.1070 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6247 3.5027 -0.5319 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8832 -1.7001 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1053 -0.6662 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2170 -2.4174 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3483 -2.4899 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1377 3.0505 -0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1504 0.3411 -0.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8786 -0.6901 1.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 -2.6202 1.3768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -3.4230 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 1.1792 -0.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1016 -2.5882 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3360 -1.6297 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 31 1 0 0 0 0
2 32 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,6,7,8-tetrahydro-1H-cyclopenta[e][1]benzofuran-8-yl)ethanamine
4.2 InChl
InChI=1S/C13H17NO/c14-7-5-10-2-1-9-3-4-12-11(13(9)10)6-8-15-12/h3-4,10H,1-2,5-8,14H2
4.3 InChlKey
BFNUHWYOQCGTCA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C1CCN)C3=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
