3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-1.7717 2.6592 1.1996 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.7040 -0.9487 -1.6815 F 0 0 0 0 0 0 0 0 0 0 0 0
3.4141 0.1361 0.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4513 0.5859 2.0957 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7557 0.4933 -1.1987 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3952 -0.7873 0.7021 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3099 0.9262 -0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0118 -1.1290 0.4645 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7298 2.3339 -0.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6502 0.9628 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 0.2715 -1.8056 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3628 -2.4641 1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8066 0.0051 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -0.0061 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0608 0.4434 0.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4845 1.7685 0.4957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 -0.4745 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1165 -3.6050 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9841 -0.0673 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 2.1758 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4078 1.2579 -0.8742 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5072 -4.5377 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1450 -1.1454 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5018 3.0352 -0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3507 2.6932 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9144 2.4254 -1.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3951 1.5538 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5337 1.3888 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0451 -0.0503 0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3331 0.6849 -2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6156 0.4190 -2.4784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6139 -0.8101 -1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8306 -1.0952 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0540 -2.5271 2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4479 -2.5539 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5163 -1.5128 -0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9877 3.2076 -0.0603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3214 1.5746 -1.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8540 -5.3647 -0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 18 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
17 19 2 0 0 0 0
17 36 1 0 0 0 0
18 22 3 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[1-(2,5-difluorophenyl)-1-oxopent-4-yn-2-yl]carbamate
4.2 InChl
InChI=1S/C16H17F2NO3/c1-5-6-13(19-15(21)22-16(2,3)4)14(20)11-9-10(17)7-8-12(11)18/h1,7-9,13H,6H2,2-4H3,(H,19,21)
4.3 InChlKey
FCPUEOMVOKWZQD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC(CC#C)C(=O)C1=C(C=CC(=C1)F)F
4.5 lsomeric SMILES
-
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
