3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 54 0 1 0 0 0 0 0999 V2000
4.8438 -1.7898 1.5671 F 0 0 0 0 0 0 0 0 0 0 0 0
5.0210 2.6035 -0.2240 F 0 0 0 0 0 0 0 0 0 0 0 0
7.7763 -0.8020 -2.0121 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 1.9335 -0.1789 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6888 -2.4414 -0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2743 -2.9580 0.0375 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 -1.7969 0.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9398 2.1873 -0.0548 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5593 -0.3389 -0.3811 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9471 0.6706 -0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5447 0.4012 1.3166 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9559 -0.7806 -0.5101 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7135 1.3813 -0.2057 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7411 0.2856 -1.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6293 -0.7955 0.8694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0661 0.6604 1.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 1.0166 0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0540 1.5788 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5174 -1.2622 -0.4852 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1328 -0.7181 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 1.1733 0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -1.5895 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4153 0.4289 0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -1.0477 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 1.1043 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8656 0.8619 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9075 0.4176 0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3474 -0.9061 0.6943 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4366 1.3293 -0.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3164 -1.3181 -0.2207 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4054 0.9172 -1.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8452 -0.4064 -1.1343 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0084 -1.7584 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4116 2.1931 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 0.5824 -2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7643 -0.0451 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9680 -1.1546 1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5153 -1.4412 0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1471 0.6876 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5632 1.0980 1.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 0.9478 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1591 1.7023 -1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 2.5816 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6303 2.2573 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 -3.1913 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2443 -0.4825 1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0950 0.4622 2.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 1.9538 1.7737 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6587 -2.3486 -0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8174 1.6269 -1.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 32 1 0 0 0 0
4 13 1 0 0 0 0
4 17 1 0 0 0 0
5 19 2 0 0 0 0
6 22 1 0 0 0 0
6 45 1 0 0 0 0
7 24 2 0 0 0 0
8 25 2 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 19 1 0 0 0 0
10 18 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 46 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 16 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 16 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 18 1 0 0 0 0
17 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
20 22 2 0 0 0 0
21 23 2 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 49 1 0 0 0 0
31 32 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,11R,13R)-5-hydroxy-3,6-dioxo-N-[(2,4,6-trifluorophenyl)methyl]-12-oxa-2,9-diazatetracyclo[11.2.1.02,11.04,9]hexadeca-4,7-diene-7-carboxamide
4.2 InChl
InChI=1S/C21H18F3N3O5/c22-9-3-14(23)12(15(24)4-9)6-25-20(30)13-7-26-8-16-27(10-1-2-11(5-10)32-16)21(31)17(26)19(29)18(13)28/h3-4,7,10-11,16,29H,1-2,5-6,8H2,(H,25,30)/t10-,11+,16+/m0/s1
4.3 InChlKey
SOLUWJRYJLAZCX-LYOVBCGYSA-N
4.4 Canonical SMILES
C1CC2CC1N3C(O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F
4.5 lsomeric SMILES
C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)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
