3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
2.9043 2.6623 0.1084 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 0.1978 -1.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7605 0.2352 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 -0.6181 -0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5918 -1.4263 0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2473 -2.8847 0.1137 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6153 0.7508 -0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7916 -2.8989 -0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2898 -1.4830 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6380 1.8551 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8857 1.2887 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8644 -0.8829 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6008 3.0216 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 0.5039 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9991 -1.1308 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4741 0.2683 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9626 0.2023 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1604 0.1696 0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4812 0.1690 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3229 -3.2765 1.1339 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8930 -3.4665 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 -3.1831 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1963 -3.6233 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1487 2.1118 0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0026 1.8423 -1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7253 -1.5275 0.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 3.9360 0.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7150 3.2468 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9916 0.9523 0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7481 -1.9092 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9198 0.6909 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5911 0.8160 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7916 0.2095 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1122 1.0439 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0896 -0.7291 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3183 0.1475 0.8570 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5622 -0.7053 -0.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5807 1.0642 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 17 2 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
3 33 1 0 0 0 0
4 5 2 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 15 2 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 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2Z)-2-(1,2,6,7-tetrahydrocyclopenta[e][1]benzofuran-8-ylidene)ethyl]propanamide
4.2 InChl
InChI=1S/C16H19NO2/c1-2-15(18)17-9-7-12-4-3-11-5-6-14-13(16(11)12)8-10-19-14/h5-7H,2-4,8-10H2,1H3,(H,17,18)/b12-7-
4.3 InChlKey
MJDOFSUSDKUIOZ-GHXNOFRVSA-N
4.4 Canonical SMILES
CCC(=O)NCC=C1CCC2=C1C3=C(C=C2)OCC3
4.5 lsomeric SMILES
CCC(=O)NC/C=C\1/CCC2=C1C3=C(C=C2)OCC3
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
