3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-4.5164 -0.5780 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 -0.2432 1.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3028 1.0086 -0.6229 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 1.1521 0.3582 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9495 1.5478 -0.6888 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2258 2.4336 -0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9671 0.0144 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3047 1.9835 -0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3396 0.1635 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4585 -1.2406 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1442 1.3733 0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1872 -0.9007 -0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5066 0.7121 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 -2.3134 -0.5306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7075 -2.1461 -0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6834 -0.0334 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7512 -0.9046 -0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 -2.0288 0.4922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2618 1.2610 1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9431 1.0655 -1.6602 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 2.5134 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0556 3.3602 0.1397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3625 2.1813 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5718 2.9078 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6150 -1.4027 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7308 1.0828 -1.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8258 1.9335 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1722 2.0284 -0.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7016 0.5444 1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3201 1.3272 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9091 -3.2807 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -2.9706 -0.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3474 -1.3247 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6080 -0.2720 -0.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3709 -2.6869 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9761 -2.6315 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6248 -1.6338 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 16 2 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 26 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 14 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 2 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(1R,2R)-2-(2,3-dihydro-1-benzofuran-4-yl)cyclopropyl]methyl]propanamide
4.2 InChl
InChI=1S/C15H19NO2/c1-2-15(17)16-9-10-8-13(10)11-4-3-5-14-12(11)6-7-18-14/h3-5,10,13H,2,6-9H2,1H3,(H,16,17)/t10-,13+/m0/s1
4.3 InChlKey
PTOIAAWZLUQTIO-GXFFZTMASA-N
4.4 Canonical SMILES
CCC(=O)NCC1CC1C2=C3CCOC3=CC=C2
4.5 lsomeric SMILES
CCC(=O)NC[C@@H]1C[C@H]1C2=C3CCOC3=CC=C2
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
