3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
3.9650 -1.6467 -1.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1545 -1.9822 2.1011 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6161 -1.8027 0.3668 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0594 4.1205 0.8895 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1660 -1.0939 -0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 -1.5707 1.2392 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0001 -0.4828 -0.9498 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 -2.2239 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3121 -0.1346 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4440 -2.4796 1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2250 -1.3987 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2782 -0.5045 -0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4816 1.0058 0.6968 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4256 0.2378 -1.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6417 1.7643 0.5170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8646 -1.6284 0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6066 1.3836 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8631 2.9859 1.3456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9184 -0.9697 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8519 -0.2576 0.8033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9696 0.4466 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8987 0.7599 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0985 0.7996 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 1.4265 -1.8253 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1565 1.4661 0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0856 1.7796 -1.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 -2.0924 1.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3905 -0.7025 1.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7032 0.4720 -0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 -0.2510 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3379 -2.9637 -0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2238 -2.7654 -1.5962 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6925 -3.4048 0.5841 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0969 -2.7625 2.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0255 -0.8716 -1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0208 -2.3124 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7260 1.3056 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1669 -0.0586 -1.9376 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5059 1.9781 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6286 2.7687 2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9204 3.2750 1.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9439 -1.1352 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2546 4.9273 1.4812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0696 3.9124 1.0182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8158 -0.1494 1.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 0.5226 -1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1717 0.5623 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9002 1.6750 -2.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0357 1.7411 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9089 2.2996 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 16 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 0 0 0 0
4 18 1 0 0 0 0
4 43 1 0 0 0 0
4 44 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 11 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
13 15 2 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 20 2 3 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C22H24N2O2/c23-15-18-6-8-20-19(14-18)22(16-26-20)10-12-24(13-11-22)21(25)9-7-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16,23H2
4.3 InChlKey
RQWYWHUKHYFIPB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC12COC3=C2C=C(C=C3)CN)C(=O)C=CC4=CC=CC=C4
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
