3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 1 0 0 0 0 0999 V2000
1.9327 2.2912 -1.0057 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3869 1.1432 -2.0167 F 0 0 0 0 0 0 0 0 0 0 0 0
0.2618 1.4481 0.2225 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0232 -2.7694 -0.0385 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2831 -1.6979 -0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7408 0.2488 0.2933 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6057 1.0522 0.0453 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4869 -0.2645 -1.0860 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 2.4839 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8166 3.4140 1.0722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3691 3.0283 1.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6677 -0.0175 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9557 0.7717 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1307 -1.3509 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2819 0.1946 0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4987 -0.4515 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6079 -0.8818 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5892 -1.6243 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2339 -0.0133 0.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7679 -0.2625 0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 -0.3635 -0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0402 -0.6683 0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2382 -2.4285 0.1337 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1835 -0.1961 -1.7794 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1309 -2.1893 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -0.5631 -0.8328 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 -0.3555 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6474 -0.5654 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1259 -0.8894 1.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 -0.5646 -0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 2.0413 -1.0233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1226 2.8880 -0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4813 3.0233 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0507 4.4221 0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6563 3.8144 0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1144 2.4264 2.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5793 1.6591 -0.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4402 1.0438 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5906 -3.4560 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1114 -0.9860 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 0.7804 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8118 -3.0363 0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8519 -1.2119 -1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3393 -0.6378 -1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4884 -0.2644 2.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 -0.6419 2.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9235 -1.9558 1.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1840 -0.7092 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9674 -0.6753 2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0680 2.9722 -1.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2544 -1.8096 -0.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 18 2 0 0 0 0
5 30 1 0 0 0 0
5 51 1 0 0 0 0
6 30 2 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
8 43 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
16 18 1 0 0 0 0
16 30 1 0 0 0 0
17 22 1 0 0 0 0
17 25 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 27 1 0 0 0 0
21 24 1 0 0 0 0
21 26 1 0 0 0 0
22 26 2 0 0 0 0
22 28 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-cyclopropyl-8-(difluoromethoxy)-7-[(1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl]-4-oxoquinoline-3-carboxylic acid
4.2 InChl
InChI=1S/C23H20F2N2O4/c1-11-15-5-2-12(8-13(15)9-26-11)16-6-7-17-19(21(16)31-23(24)25)27(14-3-4-14)10-18(20(17)28)22(29)30/h2,5-8,10-11,14,23,26H,3-4,9H2,1H3,(H,29,30)/t11-/m1/s1
4.3 InChlKey
NJDRXTDGYFKORP-LLVKDONJSA-N
4.4 Canonical SMILES
CC1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F
4.5 lsomeric SMILES
C[C@@H]1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)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
