3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
4.9575 0.4818 -1.3092 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8908 0.0122 0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 -2.4231 -2.0601 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6222 -2.3011 0.4215 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3028 -0.2161 0.7752 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0797 -1.7348 -0.2486 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 2.1998 -0.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0646 -0.7218 -1.4488 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6341 -0.4262 0.8676 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1315 -0.7269 0.7874 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1192 -0.6451 -0.5715 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0215 0.9265 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2377 0.4541 0.4278 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1994 -1.7298 -1.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5253 1.1103 1.4469 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0616 0.9519 0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4092 0.5919 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3389 1.6031 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8567 -0.7175 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7036 1.2788 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8729 2.9017 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2157 -1.0219 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1371 -0.0259 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5103 3.1417 -0.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5602 -0.3256 -0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9449 -2.6379 1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0871 -1.2146 1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7748 -1.1943 1.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1634 -0.9655 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 1.7461 0.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6419 1.0112 2.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2918 -2.3605 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5261 0.8679 -0.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3329 1.2281 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0227 0.2997 1.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7850 2.0519 1.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9352 1.1508 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1529 -1.5099 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4319 2.0503 -0.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 3.7120 -0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1106 4.1350 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 -2.5905 2.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7157 -1.9732 2.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3263 -3.6626 1.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4740 -0.8095 -2.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0492 -0.9368 -1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 14 2 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 25 2 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
7 16 2 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 45 1 0 0 0 0
8 46 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 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
19 38 1 0 0 0 0
20 23 1 0 0 0 0
20 39 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 23 2 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[(2S,3S,4S)-3-ethyl-4-fluoro-5-oxopyrrolidin-2-yl]methoxy]-7-methoxyisoquinoline-6-carboxamide
4.2 InChl
InChI=1S/C18H20FN3O4/c1-3-10-13(22-17(24)15(10)19)8-26-18-11-7-14(25-2)12(16(20)23)6-9(11)4-5-21-18/h4-7,10,13,15H,3,8H2,1-2H3,(H2,20,23)(H,22,24)/t10-,13+,15-/m0/s1
4.3 InChlKey
JKDGKIBAOAFRPJ-ZBINZKHDSA-N
4.4 Canonical SMILES
CCC1C(NC(=O)C1F)COC2=NC=CC3=CC(=C(C=C32)OC)C(=O)N
4.5 lsomeric SMILES
CC[C@H]1[C@H](NC(=O)[C@H]1F)COC2=NC=CC3=CC(=C(C=C32)OC)C(=O)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
