3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 0 0 0 0 0 0999 V2000
-4.3142 3.0826 -0.0028 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.8889 -1.6507 0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9339 1.1846 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2025 -1.0141 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 -3.3392 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2736 0.3732 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8173 0.1447 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 0.6651 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8565 -0.7109 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6203 1.2593 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2671 -1.5557 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7682 0.4178 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0894 -0.9691 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7494 1.1927 1.2519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8419 1.1749 -1.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5724 -1.0018 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7167 2.6682 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 -2.9952 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0136 1.1004 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -1.9934 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9626 3.2809 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0842 -3.8132 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1081 2.4989 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1724 2.1671 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1695 -0.7858 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -1.5744 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8621 -1.5643 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 0.6863 2.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8390 1.3077 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3043 2.1941 1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5992 0.6579 -2.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3953 2.1742 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9299 1.2913 -1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1696 3.2977 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9787 -3.3873 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9581 0.5684 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0398 4.3637 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9795 -4.8911 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 -4.0263 0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 20 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 24 1 0 0 0 0
4 7 2 0 0 0 0
4 9 1 0 0 0 0
5 20 1 0 0 0 0
5 22 1 0 0 0 0
5 39 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 20 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
21 23 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
4.2 InChl
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
4.3 InChlKey
VNDWQCSOSCCWIP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O
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
