3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
-1.4953 -6.1437 -0.1346 S 0 0 0 0 0 0 0 0 0 0 0 0
0.4652 -0.9184 -1.7740 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8086 -0.9096 1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 2.2220 -0.6876 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3654 0.6276 -1.3289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3216 -0.1981 -0.4749 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1841 2.8578 0.7324 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 3.7518 1.3008 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3435 -2.4354 0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0519 0.8802 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0017 1.0560 -1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6840 -0.3520 0.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 2.1240 0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5541 0.9970 -1.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2233 -0.3482 0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5477 0.7292 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4236 2.6617 0.5343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7440 2.1490 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 -1.0670 -0.8028 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 -2.2550 0.1039 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7820 3.8285 1.3922 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8027 -3.4909 -0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6209 -4.6899 0.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1846 -1.7379 0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6379 -2.1262 0.7873 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -0.9689 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1525 -5.7404 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1417 -0.2025 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7075 -0.6630 -0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9565 0.8697 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 0.4092 -1.3168 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1468 1.1755 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0155 3.3187 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2806 4.5890 -0.5575 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1266 0.2497 -2.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1618 1.9994 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3268 -0.4224 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 -1.2693 -0.3698 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3027 1.8662 -0.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8791 1.0174 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0648 -1.2678 1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0238 0.4811 1.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 -0.2950 -1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4400 0.4575 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 -0.0001 0.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1624 2.8042 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4442 2.1238 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8149 4.3851 1.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3544 -2.0445 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2908 4.6112 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -3.2538 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4360 -3.7399 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7503 -3.0504 -0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9663 -4.4666 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4385 -4.9574 0.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7422 -2.9292 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 -2.5596 1.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8331 -6.5549 0.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5238 -4.8236 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 -5.6305 1.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0044 -0.4338 2.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2240 -1.2515 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4454 1.4235 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6659 0.6434 -2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8309 3.1427 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 3.4595 0.7696 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3543 5.4510 0.1115 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4800 4.7712 -1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2118 4.5041 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
1 27 1 0 0 0 0
2 19 2 0 0 0 0
3 24 2 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
5 43 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 21 2 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 48 1 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
9 53 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 2 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 20 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 30 1 0 0 0 0
28 61 1 0 0 0 0
29 31 2 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
33 34 1 0 0 0 0
33 65 1 0 0 0 0
33 66 1 0 0 0 0
34 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-ethoxyphenyl)-N-(4-methylsulfanyl-1-oxo-1-spiro[1,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4,4'-piperidine]-1'-ylbutan-2-yl)acetamide
4.2 InChl
InChI=1S/C25H35N5O3S/c1-3-33-19-6-4-18(5-7-19)16-22(31)29-21(9-15-34-2)24(32)30-13-10-25(11-14-30)23-20(8-12-28-25)26-17-27-23/h4-7,17,21,28H,3,8-16H2,1-2H3,(H,26,27)(H,29,31)
4.3 InChlKey
PPUKJROORCZUNU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC(=O)NC(CCSC)C(=O)N2CCC3(CC2)C4=C(CCN3)NC=N4
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
