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
-6.8832 -1.4507 2.0895 F 0 0 0 0 0 0 0 0 0 0 0 0
3.9887 1.9557 0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3336 0.6218 -1.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2498 2.2053 0.6708 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5611 -0.1582 -2.0676 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5292 -0.0346 -0.6726 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9858 -1.3851 -0.3551 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4223 0.8602 0.7087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7622 0.2369 0.4875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7254 1.2592 0.3016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0723 2.4661 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6483 0.0990 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7519 0.3853 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0150 -0.3860 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 1.1136 0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5229 -0.5250 -1.1197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0124 -1.2195 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 0.2417 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5662 3.8537 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9010 -0.3052 -1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6145 -1.0987 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7934 -0.6926 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8074 -0.9685 -1.3667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0981 -1.1436 1.0478 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6001 -1.2801 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6697 -2.1771 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1003 -2.4736 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 2.9051 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0192 0.2597 2.0080 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9613 -1.4855 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2333 -1.7658 0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0027 -1.5890 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7445 4.5771 0.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1975 4.0974 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1576 3.9906 -0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8739 -0.8697 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4159 0.6432 -1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7223 -0.1843 -3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 -0.6711 -1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6069 -0.5252 0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0660 -2.0311 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -0.5914 2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1925 -1.0731 -2.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9894 -1.8859 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6174 -1.6327 -0.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6804 -1.6375 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1448 -3.1265 0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1411 -3.0463 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6715 -1.5498 0.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5978 -3.0616 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 15 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 16 1 0 0 0 0
5 18 1 0 0 0 0
5 38 1 0 0 0 0
6 15 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 15 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 16 2 0 0 0 0
14 22 1 0 0 0 0
16 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
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(ethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-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-
4.3 InChlKey
LIZNIAKSBJKPQC-GDNBJRDFSA-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
CCNCCNC(=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
