3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 40 0 1 0 0 0 0 0999 V2000
-5.9516 0.9406 -2.0413 Br 0 0 0 0 0 0 0 0 0 0 0 0
-2.2029 1.7810 1.4852 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3856 1.1878 1.9213 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5828 0.8977 1.6963 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1479 3.4691 -1.8344 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -3.1242 0.3723 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 -0.8282 -0.4053 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1156 -0.9053 1.0348 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0867 2.3979 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7827 0.4512 0.1084 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2870 1.3501 -1.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6341 0.2844 1.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9283 1.2437 0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5488 -1.9887 -0.3100 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2051 2.5412 -1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2799 -2.0840 0.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4220 -1.0474 -1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4132 -0.9223 1.7023 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2711 -2.9719 -0.9612 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4530 -2.3785 -1.4639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5198 -0.4659 0.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8530 0.8804 0.7355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1918 -1.4003 0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8793 1.3007 -0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2179 -0.9798 -0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5617 0.3706 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2614 1.7056 -0.8983 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3475 0.8643 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7993 3.0867 0.2125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1219 -0.2491 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3858 -0.2887 2.5972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6307 -1.9335 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9758 -4.0072 -1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2367 -2.8640 -2.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9421 -2.4559 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1342 2.3566 -0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7409 -1.7175 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 15 2 0 0 0 0
6 16 2 0 0 0 0
7 10 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
14 16 1 0 0 0 0
14 19 2 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 20 1 0 0 0 0
19 33 1 0 0 0 0
20 34 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
23 25 2 0 0 0 0
23 35 1 0 0 0 0
24 26 2 0 0 0 0
24 36 1 0 0 0 0
25 26 1 0 0 0 0
25 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-2'-[(4-bromo-2-fluorophenyl)methyl]spiro[pyrrolidine-3,4'-pyrrolo[1,2-a]pyrazine]-1',2,3',5-tetrone
4.2 InChl
InChI=1S/C17H11BrFN3O4/c18-10-4-3-9(11(19)6-10)8-21-14(24)12-2-1-5-22(12)17(16(21)26)7-13(23)20-15(17)25/h1-6H,7-8H2,(H,20,23,25)/t17-/m1/s1
4.3 InChlKey
QCVNMNYRNIMDKV-QGZVFWFLSA-N
4.4 Canonical SMILES
C1C(=O)NC(=O)C12C(=O)N(C(=O)C3=CC=CN23)CC4=C(C=C(C=C4)Br)F
4.5 lsomeric SMILES
C1C(=O)NC(=O)[C@@]12C(=O)N(C(=O)C3=CC=CN23)CC4=C(C=C(C=C4)Br)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
