3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
0.2367 1.7522 2.7161 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.7894 -0.5708 0.5144 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.3205 -2.6904 0.4332 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 3.8143 -2.2065 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.3412 -1.5725 -0.8463 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8598 -2.0676 1.0071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9912 -4.2761 -0.1209 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4521 -0.8761 1.0660 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0737 -0.2983 -0.2327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1322 -2.0562 -0.3402 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1069 -1.8902 0.9989 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3318 1.0974 -3.6846 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3629 3.4254 1.4274 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6615 -1.6537 0.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5527 -1.1628 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8264 -1.3043 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7762 -1.4613 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9604 -1.4882 -0.9823 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2139 -0.0440 0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3777 -0.9032 0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5587 -2.5303 -2.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8717 -1.3082 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9996 -3.8415 -1.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1927 -3.4515 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5807 1.4207 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0848 0.6053 -1.3545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0600 -1.2678 0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9721 2.2969 1.6111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5546 1.8906 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7721 1.8061 -1.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8240 0.0953 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 0.3000 -2.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3375 3.6430 1.6287 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9201 3.2367 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3115 4.1130 0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7201 0.8693 1.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 2.6531 -2.3106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9566 -1.1053 1.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8093 0.2652 1.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3427 2.2562 -3.5118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 2.2797 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 -2.7311 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4925 -1.7547 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4474 -0.1016 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8081 -0.2875 2.2063 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9911 -2.0124 2.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -0.3051 1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 -0.5777 -1.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9666 -0.4253 1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1180 -2.3692 -2.9407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4932 -2.5401 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2824 -4.5759 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2274 -4.2614 -0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0396 1.2508 -0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2218 2.0946 -0.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9843 0.5892 0.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9845 -0.6219 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8721 4.3388 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6744 3.6040 -0.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5949 5.1613 0.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7893 -1.6248 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5295 0.8362 2.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 2.8813 -4.3951 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
4 37 1 0 0 0 0
5 20 2 0 0 0 0
6 22 2 0 0 0 0
7 24 2 0 0 0 0
8 14 1 0 0 0 0
8 20 1 0 0 0 0
8 47 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
9 26 1 0 0 0 0
10 18 1 0 0 0 0
10 24 1 0 0 0 0
10 27 1 0 0 0 0
11 27 2 0 0 0 0
11 38 1 0 0 0 0
12 32 2 0 0 0 0
12 40 1 0 0 0 0
13 41 3 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 17 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 25 1 0 0 0 0
19 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
26 32 1 0 0 0 0
27 31 1 0 0 0 0
28 33 2 0 0 0 0
29 34 1 0 0 0 0
29 54 1 0 0 0 0
30 37 1 0 0 0 0
30 55 1 0 0 0 0
31 36 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 1 0 0 0 0
33 58 1 0 0 0 0
34 35 2 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
36 39 1 0 0 0 0
36 41 1 0 0 0 0
37 40 2 0 0 0 0
38 39 2 0 0 0 0
38 61 1 0 0 0 0
39 62 1 0 0 0 0
40 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyanopyridin-2-yl)-N-(5-fluoropyridin-3-yl)-5-oxopyrrolidine-2-carboxamide
4.2 InChl
InChI=1S/C28H22ClF3N6O3/c29-21-4-2-1-3-20(21)25(26(40)36-18-11-28(31,32)12-18)37(19-10-17(30)14-34-15-19)27(41)22-5-6-24(39)38(22)23-9-16(13-33)7-8-35-23/h1-4,7-10,14-15,18,22,25H,5-6,11-12H2,(H,36,40)/t22-,25-/m0/s1
4.3 InChlKey
WIJZXSAJMHAVGX-DHLKQENFSA-N
4.4 Canonical SMILES
C1CC(=O)N(C1C(=O)N(C2=CC(=CN=C2)F)C(C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
4.5 lsomeric SMILES
C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)[C@@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N
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
