3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 1 0 0 0 0 0999 V2000
-3.9870 1.0375 3.1389 Br 0 0 0 0 0 0 0 0 0 0 0 0
-5.8967 -1.8256 1.9985 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8373 3.8440 0.6509 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7375 2.5217 -0.9580 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8184 0.6033 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8423 1.0368 0.2031 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7078 -1.2329 0.8344 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9444 0.5968 -0.6752 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5174 -1.2918 -0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6793 -2.5388 -0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5196 -0.9873 -1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 -0.0787 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5889 -3.7392 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4173 -2.1978 -1.4752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0875 -1.2165 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5977 -3.4506 -1.7771 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2265 -0.0520 1.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 1.9963 -0.0879 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4982 2.5034 -1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 2.7842 -0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0816 2.1142 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6805 2.9611 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4306 0.9176 -1.2372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9895 2.6019 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 0.5585 -0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5189 1.4006 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4727 -0.2101 0.3792 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 -0.3389 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4434 -1.5930 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6290 0.7110 -0.3865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6642 -2.6568 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3219 -2.4251 1.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8052 -1.7320 -0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4975 -0.6217 -0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0542 -2.3619 -1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9988 -2.7729 0.4181 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1454 -0.1223 -0.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -0.7338 -2.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1268 -4.0015 0.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 -4.6087 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0488 -2.3811 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0896 -1.9876 -2.3145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0682 -3.3215 -2.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2682 -4.3090 -1.8973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 0.2637 -1.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 2.1122 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7404 2.1547 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5481 3.5994 -1.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2762 3.8972 0.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 0.2570 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6726 4.3528 0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 3.2666 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1336 -0.3759 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3900 1.8139 0.5625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2363 1.7075 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0871 -3.6441 0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6844 -3.2238 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3193 -2.6800 0.0994 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5542 -0.6890 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 20 1 0 0 0 0
3 51 1 0 0 0 0
4 20 2 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 45 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
6 54 1 0 0 0 0
7 27 2 0 0 0 0
7 32 1 0 0 0 0
8 30 2 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 13 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 17 2 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 17 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 46 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 49 1 0 0 0 0
23 25 2 0 0 0 0
23 50 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 26 1 0 0 0 0
25 53 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 30 1 0 0 0 0
29 31 1 0 0 0 0
29 33 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 34 2 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(2-bromo-3-oxospiro[3.5]non-1-en-1-yl)amino]-3-[4-(2,7-naphthyridin-1-ylamino)phenyl]propanoic acid
4.2 InChl
InChI=1S/C26H25BrN4O3/c27-21-22(26(23(21)32)10-2-1-3-11-26)31-20(25(33)34)14-16-4-6-18(7-5-16)30-24-19-15-28-12-8-17(19)9-13-29-24/h4-9,12-13,15,20,31H,1-3,10-11,14H2,(H,29,30)(H,33,34)/t20-/m0/s1
4.3 InChlKey
KYHVWHYLKOHLKA-FQEVSTJZSA-N
4.4 Canonical SMILES
C1CCC2(CC1)C(=C(C2=O)Br)NC(CC3=CC=C(C=C3)NC4=NC=CC5=C4C=NC=C5)C(=O)O
4.5 lsomeric SMILES
C1CCC2(CC1)C(=C(C2=O)Br)N[C@@H](CC3=CC=C(C=C3)NC4=NC=CC5=C4C=NC=C5)C(=O)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
