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
3.4422 -2.3525 -0.0816 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0171 -1.0917 -0.9227 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0693 0.8849 -0.1634 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1069 1.0635 -0.1113 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2803 0.5054 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1980 2.5734 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4746 2.8248 0.5849 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1790 1.5136 0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9074 0.5636 -1.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7513 -0.7791 -0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -2.0285 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1008 -1.0355 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5302 1.2535 0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 1.1878 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1671 -3.0324 -0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0052 -0.0474 0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8543 -0.2322 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5233 -0.2840 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 -1.4872 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6339 0.8647 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6314 3.1952 0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3861 2.8474 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2465 3.0018 1.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 3.6627 0.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0279 -0.5232 -1.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3678 0.7598 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1452 -2.2291 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 -2.0316 -1.6053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2048 2.0470 0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 2.2765 -1.4831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8355 0.7896 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9738 -3.4624 0.8531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 -3.8564 -0.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0522 -0.2789 0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 1.5368 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7437 -0.3132 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1048 0.6345 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8767 -2.4218 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8991 -1.4878 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2321 -1.4768 0.7056 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-[(8S)-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)/t12-/m0/s1
4.3 InChlKey
YLXDSYKOBKBWJQ-LBPRGKRZSA-N
4.4 Canonical SMILES
CCC(=O)NCCC1CCC2=C1C3=C(C=C2)OCC3
4.5 lsomeric SMILES
CCC(=O)NCC[C@@H]1CCC2=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
