3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
7.1699 1.2698 0.9677 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6932 0.4700 2.3402 F 0 0 0 0 0 0 0 0 0 0 0 0
6.4173 -0.7518 0.6935 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.2343 1.6665 -0.1477 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3882 -0.9247 0.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 0.6351 0.6521 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8646 0.2263 0.4938 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4575 0.1574 -0.7859 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0209 -2.1384 -0.9655 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1605 -0.4515 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8286 1.4284 -0.3505 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7662 -0.6771 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2912 0.5139 0.6935 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9903 2.3496 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4244 -0.0067 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1148 -0.4733 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1309 -1.5212 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1057 -1.2056 -0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6878 0.8310 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4876 -2.8403 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7156 0.3573 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 1.0260 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 1.9800 -1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1400 2.1717 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 2.6488 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4274 -3.8289 -0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0312 0.5167 1.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6569 -3.4291 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2888 -0.8115 -0.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2150 -1.3158 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9206 2.0173 -0.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8924 1.1552 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8238 -1.0209 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8178 -1.5818 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2586 0.0288 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2518 0.8253 1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9067 2.7238 1.0386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0007 3.2169 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 0.8694 -0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3337 0.2899 1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7031 0.7162 -1.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4486 -3.1420 0.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5701 -0.5272 0.7043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1082 2.3627 -2.1476 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0854 2.7064 -0.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2749 3.5407 -2.0504 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1873 -4.8791 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4062 -4.1611 -1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 41 1 0 0 0 0
9 18 1 0 0 0 0
9 28 2 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 23 2 0 0 0 0
20 26 2 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 44 1 0 0 0 0
24 25 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 28 1 0 0 0 0
26 47 1 0 0 0 0
28 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-morpholin-4-ylethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
4.2 InChl
InChI=1S/C19H20F3N3O3/c20-19(21,22)14-3-1-4-15(13-14)24-17-16(5-2-6-23-17)18(26)28-12-9-25-7-10-27-11-8-25/h1-6,13H,7-12H2,(H,23,24)
4.3 InChlKey
LDXSPUSKBDTEKA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCN1CCOC(=O)C2=C(N=CC=C2)NC3=CC=CC(=C3)C(F)(F)F
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
