3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 1 0 0 0 0 0999 V2000
-0.6028 2.3236 0.0695 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 2.5882 -1.9322 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 4.2043 -0.4737 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.9211 -0.5599 1.3663 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1368 -2.8754 0.7296 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7400 -0.5850 -1.8834 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9943 -3.1822 1.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6214 0.1418 1.2885 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7556 0.4557 -0.7292 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5006 -1.7709 -0.3019 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0228 0.8685 -0.4115 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2698 1.0285 1.0014 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3740 1.9809 0.8941 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 -2.1216 -0.3066 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5175 -3.0494 -1.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8682 -1.2399 0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7346 -2.2578 -1.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9880 -1.3278 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6352 -1.3773 -0.9593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8696 -0.4034 1.3033 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1253 -0.5767 -0.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2138 -2.6516 0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8273 -1.2855 -0.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1365 0.2625 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0169 0.3483 1.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 -0.0366 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9590 2.3028 -0.1596 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0791 0.4432 -1.3265 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6286 2.8638 -0.6256 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2036 2.5942 1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3703 0.1759 -0.6087 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4839 1.0881 0.2886 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6432 -1.1005 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2971 1.2036 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8426 -1.3494 0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4966 0.9549 0.2335 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7693 -0.3217 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6983 2.2443 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8944 -3.3991 -2.1080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8622 -3.9470 -0.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4875 -1.6865 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5834 -2.9186 -1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0028 -0.3269 1.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9416 -0.6869 -1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5639 -2.0558 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8374 -1.0640 -1.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0285 1.0066 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7464 2.8053 -0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2091 1.6196 1.8268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8002 -0.4660 -1.8654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2130 1.2003 -2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3596 2.3165 1.9536 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 3.6684 1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0931 2.0735 1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 -1.9132 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1017 2.2019 -0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0965 2.4351 1.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0558 -2.3432 0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2188 1.7545 0.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7143 2.1422 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9860 3.2585 0.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3894 1.5249 0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 37 1 0 0 0 0
5 14 1 0 0 0 0
5 22 1 0 0 0 0
6 19 2 0 0 0 0
7 22 2 0 0 0 0
8 26 2 0 0 0 0
9 32 2 0 0 0 0
10 19 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 24 1 0 0 0 0
12 32 1 0 0 0 0
12 49 1 0 0 0 0
13 32 1 0 0 0 0
13 38 1 0 0 0 0
13 57 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
20 25 2 0 0 0 0
20 43 1 0 0 0 0
21 24 2 0 0 0 0
21 44 1 0 0 0 0
23 26 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
25 47 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 33 2 0 0 0 0
31 34 1 0 0 0 0
33 35 1 0 0 0 0
33 55 1 0 0 0 0
34 36 2 0 0 0 0
34 56 1 0 0 0 0
35 37 2 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
38 60 1 0 0 0 0
38 61 1 0 0 0 0
38 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(4-fluorophenyl)methyl]-2-[(3R)-6-(methylcarbamoylamino)-2',4'-dioxospiro[1,2-dihydroindene-3,5'-1,3-oxazolidine]-3'-yl]-N-[(2S)-1,1,1-trifluoropropan-2-yl]acetamide
4.2 InChl
InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-5-17(26)6-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-11-18(7-8-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24+/m0/s1
4.3 InChlKey
VRVJKILQRBSEAG-LFPIHBKWSA-N
4.4 Canonical SMILES
CC(C(F)(F)F)N(CC1=CC=C(C=C1)F)C(=O)CN2C(=O)C3(CCC4=C3C=CC(=C4)NC(=O)NC)OC2=O
4.5 lsomeric SMILES
C[C@@H](C(F)(F)F)N(CC1=CC=C(C=C1)F)C(=O)CN2C(=O)[C@]3(CCC4=C3C=CC(=C4)NC(=O)NC)OC2=O
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
