3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
-2.8654 3.7919 -1.6237 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 4.0349 2.5700 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 -1.0029 1.9106 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4166 -1.3084 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4482 -2.0450 0.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 -0.4936 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 1.1270 -0.9278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4949 -1.1016 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9103 0.4155 0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 -1.3375 1.2050 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5684 -2.8580 1.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3078 -0.8286 2.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 -3.0554 2.9424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 -2.0585 3.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 -0.6574 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1561 -0.4962 -1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8860 0.7751 -0.7305 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8367 -1.5290 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1577 1.1724 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0594 1.8901 -0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0658 2.4630 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 2.3386 -1.1763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1652 0.6134 -0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7836 -1.7133 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 3.3601 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7994 3.4846 1.3549 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6225 -0.9474 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2243 -1.3711 -2.8261 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 -3.2194 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7898 3.9332 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -1.0827 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9428 -2.2937 -2.9721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -3.2240 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -3.4532 0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2423 -0.2816 2.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3543 -0.1385 3.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4771 -2.8237 3.4011 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2476 -4.0825 3.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 -2.4651 3.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4538 -1.8244 4.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5481 -0.2992 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8651 -1.2414 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4188 1.1468 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9410 2.2109 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6171 1.1478 1.2103 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8193 2.1445 1.6758 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1554 1.9142 -2.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -1.3299 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3344 0.1100 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6856 -0.9971 -0.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5921 -1.8815 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1161 -0.2973 -3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 -1.6527 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0694 -3.7483 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8169 -3.5178 -0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8284 -3.6099 -1.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4633 4.7285 0.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8456 -0.3512 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5243 -1.3859 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0117 -2.0085 -3.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6045 -2.7706 -3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 -3.0255 -2.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 15 2 0 0 0 0
4 18 1 0 0 0 0
4 24 1 0 0 0 0
5 18 2 0 0 0 0
6 23 1 0 0 0 0
6 31 1 0 0 0 0
7 23 2 0 0 0 0
8 10 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
19 23 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
25 30 1 0 0 0 0
26 30 2 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 32 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 8-(3,5-difluorophenyl)-9-(2-ethoxy-2-oxoethyl)-10-oxo-6,9-diazaspiro[4.5]decane-6-carboxylate
4.2 InChl
InChI=1S/C23H30F2N2O5/c1-5-31-19(28)14-26-18(15-10-16(24)12-17(25)11-15)13-27(21(30)32-22(2,3)4)23(20(26)29)8-6-7-9-23/h10-12,18H,5-9,13-14H2,1-4H3
4.3 InChlKey
ZOFJVJZCVFSUNT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CN1C(CN(C2(C1=O)CCCC2)C(=O)OC(C)(C)C)C3=CC(=CC(=C3)F)F
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
