3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
6.8804 -1.6307 2.0586 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0008 1.9248 0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4484 0.8014 -1.9556 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2028 2.1368 0.7594 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6851 0.0483 -2.0598 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5943 -0.0185 -0.7026 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.0565 -1.3619 -0.4186 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4050 0.7818 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 0.1817 0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7723 1.2120 0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 2.4104 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7025 0.0932 0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7734 0.2808 0.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0677 -0.3970 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6188 -0.4048 -1.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1769 1.0805 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0559 -1.2700 0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4711 0.3786 -1.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6164 3.8007 0.5168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -0.2755 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6679 -1.1388 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8125 -0.8066 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9144 -0.8148 -1.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1276 -1.2262 1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6730 -1.2303 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7507 -2.1558 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1967 -2.4005 0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9186 2.8301 0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 0.0500 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -1.5653 0.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2713 -1.8471 0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0555 -1.5746 -0.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2194 3.9893 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 4.5253 0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2358 3.9946 1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 0.6839 -1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9485 -0.7772 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8791 0.1219 -3.0515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9013 -0.6350 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6160 -0.6449 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1395 -2.0961 0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4032 -0.8080 2.2575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3331 -0.8173 -2.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5310 -0.4672 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6975 -1.5613 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7332 -1.6455 1.5563 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.2549 -3.1258 0.7086 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.7008 -3.0051 0.9501 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.2597 -2.9361 -0.7640 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.7452 -1.4577 0.0896 H 1 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 16 1 0 0 0 0
6 20 1 0 0 0 0
6 39 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
7 44 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
10 11 2 0 0 0 0
10 16 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 29 1 0 0 0 0
14 15 2 0 0 0 0
14 22 1 0 0 0 0
15 23 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
M ISO 5 46 2 47 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-N-[2-(1,1,2,2,2-pentadeuterioethylamino)ethyl]-1H-pyrrole-3-carboxamide
4.2 InChl
InChI=1S/C20H23FN4O2/c1-4-22-7-8-23-20(27)18-11(2)17(24-12(18)3)10-15-14-9-13(21)5-6-16(14)25-19(15)26/h5-6,9-10,22,24H,4,7-8H2,1-3H3,(H,23,27)(H,25,26)/b15-10-/i1D3,4D2
4.3 InChlKey
LIZNIAKSBJKPQC-WTRGBYKBSA-N
4.4 Canonical SMILES
CCNCCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])NCCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C
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
