3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
5.1029 0.7067 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2260 -0.6956 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2095 -1.1234 -1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4404 1.9345 -0.5035 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2748 -0.4578 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1493 -0.2914 -0.3323 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.8859 -0.1062 0.3836 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0860 -1.6560 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9514 0.8415 -0.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3798 -1.2981 -1.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3898 0.6882 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1071 -0.5533 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5456 -0.3024 -0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 0.7648 0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9582 0.5168 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7063 -1.7178 0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3510 0.4047 -0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8671 -0.7682 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0885 -1.8512 0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0213 0.9561 -1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9409 1.9530 1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0701 -0.5395 0.9544 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4732 1.2322 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5831 0.5193 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9684 0.8433 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3191 -2.1301 0.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 -2.3813 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9450 1.2845 -1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4361 1.5315 0.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9883 -2.1954 -1.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1590 -0.8776 -2.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8979 1.6579 0.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 0.3397 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5493 1.4245 -0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0848 -2.5508 0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5283 -2.7474 1.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4206 1.7101 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0641 1.2955 -1.0760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0060 0.0506 -1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5502 1.8413 2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 2.8843 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0286 2.0639 1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0356 -1.3949 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1247 -0.4276 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5130 -0.8208 1.8557 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4671 2.2260 -0.8771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5886 -1.0089 0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8820 0.0865 0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 13 2 0 0 0 0
4 25 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 13 1 0 0 0 0
7 25 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
14 20 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 19 2 0 0 0 0
16 35 1 0 0 0 0
17 18 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-(2-carbamoyl-1-benzofuran-5-yl)piperazine-1-carboxylate
4.2 InChl
InChI=1S/C18H23N3O4/c1-18(2,3)25-17(23)21-8-6-20(7-9-21)13-4-5-14-12(10-13)11-15(24-14)16(19)22/h4-5,10-11H,6-9H2,1-3H3,(H2,19,22)
4.3 InChlKey
RXWUUFACDXGVIO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=CC3=C(C=C2)OC(=C3)C(=O)N
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
