3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 0 0 0 0 0 0999 V2000
2.5399 0.9676 -0.2145 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4409 -1.7233 0.7619 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -0.3646 -1.3126 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0298 0.2165 -0.2188 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2642 -0.1633 -0.2024 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9920 1.3256 0.1397 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7805 -0.9923 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9027 -0.6162 1.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8901 -1.2557 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8377 -1.5124 0.3072 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 -0.0448 -1.3560 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3083 0.7694 0.9333 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8939 -0.8695 -1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0658 -0.0282 1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1290 -0.2734 0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 1.0559 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 2.0140 0.7004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3716 0.1875 -0.8661 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6567 0.2775 -0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1375 -0.9997 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3615 0.9840 -0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5809 -0.9355 -0.4211 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0969 -2.1829 0.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7991 2.1037 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0175 0.2773 -0.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6029 1.2354 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9591 0.5474 -0.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2035 -1.8781 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7536 -0.9398 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2231 0.4336 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1963 -0.3952 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7285 -2.1130 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8597 -2.5576 0.6365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8626 -1.1528 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8195 0.9242 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6803 -0.5293 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9618 0.8994 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9953 1.7885 0.6694 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2493 -0.9084 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1852 -1.9003 -0.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3734 -0.9884 1.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5399 0.5276 2.1338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3619 -0.9902 0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2116 2.6923 1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8126 -0.5577 -1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7707 0.8505 -1.2919 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9498 0.9230 0.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3707 -0.4139 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 -1.3835 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3855 1.4659 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6403 1.7430 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6235 -0.6072 -0.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3785 -1.5579 -1.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8431 -2.8474 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0469 -2.7737 1.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2415 2.8550 1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 -0.4281 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3344 2.0546 0.7620 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 22 1 0 0 0 0
2 23 1 0 0 0 0
3 27 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 58 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 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
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 25 2 0 0 0 0
18 45 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 23 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 27 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 26 2 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(1-cyclobutylpiperidin-4-yl)oxyphenyl]-2-morpholin-4-ylacetamide
4.2 InChl
InChI=1S/C21H31N3O3/c25-21(16-23-12-14-26-15-13-23)22-17-4-6-19(7-5-17)27-20-8-10-24(11-9-20)18-2-1-3-18/h4-7,18,20H,1-3,8-16H2,(H,22,25)
4.3 InChlKey
LNXDUSQEXVQFGP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C1)N2CCC(CC2)OC3=CC=C(C=C3)NC(=O)CN4CCOCC4
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
