3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 58 0 0 0 0 0 0 0999 V2000
-2.5799 3.4408 -3.0536 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0598 5.6036 -1.0952 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5137 -3.9652 -1.0604 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8790 0.7018 0.9548 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4188 0.5772 1.1901 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1116 -1.4375 0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1377 -3.2341 -0.4247 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5667 2.3351 0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.0022 0.2244 1.2808 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5806 -1.5120 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6507 -0.7114 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8737 -2.7838 -0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7946 -1.8897 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2493 -1.0740 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5135 -3.1433 -0.6334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 -3.5785 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9543 -1.1728 0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1419 -2.4306 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3295 1.8496 0.6067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5634 -0.2114 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6269 -5.2337 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1662 1.1569 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 1.9977 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 2.9672 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0521 -0.1088 0.4526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6756 0.9935 0.8922 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0845 -0.4016 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3912 3.2633 -1.3516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 4.2328 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0758 -5.6715 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1503 4.3809 -0.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5469 2.0497 -1.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8972 2.7856 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 -0.0965 0.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0221 -4.5588 -1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2918 0.5586 2.1979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8135 -2.0949 -0.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 -2.8576 -0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0099 -5.9615 -0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2848 -5.1802 0.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6762 0.2512 0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4605 1.2772 1.9246 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6684 1.1345 -1.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9685 2.8663 2.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6161 -0.9430 0.0488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 1.8232 1.3010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8109 5.1030 1.4482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4429 -5.7315 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7068 -4.9435 0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1977 -6.6486 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 1.7700 -1.6613 H 1 0 0 0 0 0 0 0 0 0 0 0
7.2400 1.2457 -1.5988 H 1 0 0 0 0 0 0 0 0 0 0 0
6.8221 2.9447 -1.8947 H 1 0 0 0 0 0 0 0 0 0 0 0
7.9014 3.0644 1.5809 H 1 0 0 0 0 0 0 0 0 0 0 0
8.1893 3.6822 -0.0370 H 1 0 0 0 0 0 0 0 0 0 0 0
8.6613 2.0159 0.3621 H 1 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 31 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 20 2 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 36 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
6 37 1 0 0 0 0
7 12 1 0 0 0 0
7 18 2 0 0 0 0
8 22 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
9 27 3 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 17 2 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 27 1 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 24 1 0 0 0 0
20 25 1 0 0 0 0
21 30 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 26 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
24 29 2 0 0 0 0
24 44 1 0 0 0 0
25 26 2 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
28 31 2 0 0 0 0
29 31 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
32 51 1 0 0 0 0
32 52 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
M ISO 6 51 2 52 2 53 2 54 2 55 2 56 2
4. 国际命名与标识
4.1 IUPAC Name
(E)-4-[bis(trideuteriomethyl)amino]-N-[4-(3-chloro-4-fluoroanilino)-3-cyano-7-ethoxyquinolin-6-yl]but-2-enamide
4.2 InChl
InChI=1S/C24H23ClFN5O2/c1-4-33-22-12-20-17(11-21(22)30-23(32)6-5-9-31(2)3)24(15(13-27)14-28-20)29-16-7-8-19(26)18(25)10-16/h5-8,10-12,14H,4,9H2,1-3H3,(H,28,29)(H,30,32)/b6-5+/i2D3,3D3
4.3 InChlKey
WVUNYSQLFKLYNI-OTHCMBSRSA-N
4.4 Canonical SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)F)Cl)C#N)NC(=O)C=CCN(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])N(C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=C(C=N2)C#N)NC3=CC(=C(C=C3)F)Cl)OCC)C([2H])([2H])[2H]
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
