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
-2.8653 3.7917 -1.6242 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 4.0351 2.5697 F 0 0 0 0 0 0 0 0 0 0 0 0
2.6528 -1.0026 1.9108 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4165 -1.3087 -1.2673 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4480 -2.0448 0.8882 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7044 -0.4939 -1.4051 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2666 1.1265 -0.9279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4947 -1.1015 0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9104 0.4156 0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 -1.3372 1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5683 -2.8577 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 -0.8279 2.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 -3.0547 2.9431 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5402 -2.0575 3.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7589 -0.6574 1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1565 -0.4962 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 0.7751 -0.7306 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8364 -1.5289 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 1.1722 0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0593 1.8902 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0656 2.4631 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0496 2.3386 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1653 0.6132 -0.7605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7835 -1.7137 -1.4045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9149 3.3601 -0.7850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7996 3.4845 1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6225 -0.9477 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2242 -1.3718 -2.8262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8713 -3.2198 -1.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7899 3.9331 0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6042 -1.0831 -2.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9424 -2.2940 -2.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5152 -3.2238 1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2249 -3.4531 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2421 -0.2808 2.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3544 -0.1378 3.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4765 -2.8230 3.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -4.0817 3.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5432 -2.4640 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4544 -1.8232 4.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5477 -0.2994 -1.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8655 -1.2415 -1.5331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4190 1.1468 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9413 2.2108 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6174 1.1477 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8192 2.1447 1.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1551 1.9142 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -1.3300 0.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3345 0.1097 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6855 -0.9975 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5920 -1.8823 -3.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1162 -0.2979 -3.0178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2661 -1.6534 -3.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0690 -3.7487 -1.6900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8164 -3.5181 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8281 -3.6104 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4635 4.7284 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8454 -0.3517 -3.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5240 -1.3864 -1.8374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6040 -2.7710 -3.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0112 -2.0088 -3.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6767 -3.0258 -2.2019 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 (8R)-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/t18-/m0/s1
4.3 InChlKey
ZOFJVJZCVFSUNT-SFHVURJKSA-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
CCOC(=O)CN1[C@@H](CN(C2(C1=O)CCCC2)C(=O)OC(C)(C)C)C3=CC(=CC(=C3)F)F
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
