3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
1.3051 -3.0320 -0.3263 F 0 0 0 0 0 0 0 0 0 0 0 0
5.5234 -0.0678 1.4459 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7117 -2.6469 -0.2258 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0192 -1.6912 0.5540 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4480 0.3711 -0.3367 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2654 -0.5005 -0.0311 N 0 0 3 0 0 0 0 0 0 0 0 0
-2.3398 1.1671 0.2151 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5920 0.1600 -1.4233 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0680 2.6913 0.3684 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0099 2.6041 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3797 0.2752 -0.6279 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5124 -0.6027 0.6085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7275 3.4625 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9864 3.6594 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 -0.2304 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0982 -0.5453 1.1791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9040 -0.7091 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3865 0.1178 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7244 0.6120 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7818 -0.1214 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0010 0.3473 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8335 -1.2124 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6887 0.8700 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -2.0135 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9257 -2.2699 -0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2172 -0.3519 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2913 -1.5039 -0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5914 1.6464 0.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6749 -0.4852 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5206 2.8023 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2463 1.3275 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7528 -1.6451 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9765 4.2385 -0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8170 3.0267 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8964 3.4704 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 4.5424 0.6188 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6148 0.5220 -1.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2126 -1.1571 -1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8884 -1.4303 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9447 0.3458 1.7980 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 0.7437 -2.2557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6269 1.6904 -0.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6599 0.4531 -1.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0669 -1.1718 0.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5348 0.3436 1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3583 1.7023 0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2654 -3.2948 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9917 -1.8186 0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 27 2 0 0 0 0
4 29 1 0 0 0 0
4 48 1 0 0 0 0
5 29 2 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
9 28 3 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 24 2 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 20 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 28 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 26 2 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
26 27 1 0 0 0 0
26 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-8-cyano-1-cyclopropyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C20H19FN4O4/c21-14-5-11-17(25(10-1-2-10)7-13(19(11)26)20(27)28)12(6-22)18(14)24-8-15-16(9-24)29-4-3-23-15/h5,7,10,15-16,23H,1-4,8-9H2,(H,27,28)/t15-,16-/m0/s1
4.3 InChlKey
FYMHQCNFKNMJAV-HOTGVXAUSA-N
4.4 Canonical SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)N4CC5C(C4)OCCN5)F)C(=O)O
4.5 lsomeric SMILES
C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C#N)N4C[C@H]5[C@H](C4)OCCN5)F)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
