3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
5.7294 1.7738 -1.9573 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2246 -2.9932 0.0398 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.0449 -0.8313 0.9906 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5432 -1.8852 -0.1661 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2229 -1.5243 1.9542 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.7204 -2.0821 -1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6326 1.7863 1.7512 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 1.4022 -0.5105 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3130 0.2886 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3036 2.6679 -0.0610 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 1.4406 -0.1533 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0070 0.0748 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5349 0.1418 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6039 -0.9151 -1.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4117 1.4562 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1274 -1.2560 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3045 -2.2539 -1.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1921 1.5743 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7218 1.5160 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0222 0.3504 0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 2.6567 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6964 -0.9464 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 1.4671 0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2479 0.3995 -0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4036 0.4402 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0191 -0.6970 0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3231 -0.6075 -0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9386 -1.7446 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0906 -1.6999 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6192 -0.3040 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8352 0.7571 0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9372 0.6148 -1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8912 -0.5065 -2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5203 -1.0748 -1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7462 1.8555 -1.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7274 2.1579 0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2205 -1.1994 0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8331 -1.7275 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -2.7487 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0765 -2.9206 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5280 1.2363 -1.4046 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5163 3.6231 0.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6642 2.3259 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1656 -0.7563 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2223 -0.5747 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7503 -2.5847 1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 29 1 0 0 0 0
3 22 1 0 0 0 0
4 22 1 0 0 0 0
5 22 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 18 2 0 0 0 0
8 15 1 0 0 0 0
8 18 1 0 0 0 0
8 41 1 0 0 0 0
9 20 2 0 0 0 0
9 23 1 0 0 0 0
10 21 1 0 0 0 0
10 23 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
20 22 1 0 0 0 0
21 42 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
27 45 1 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2,4-dichloroanilino)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C18H17Cl2F3N4O2/c19-11-1-2-14(13(20)7-11)26-17-25-9-12(15(27-17)18(21,22)23)16(28)24-8-10-3-5-29-6-4-10/h1-2,7,9-10H,3-6,8H2,(H,24,28)(H,25,26,27)
4.3 InChlKey
TWQYWUXBZHPIIV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1CNC(=O)C2=CN=C(N=C2C(F)(F)F)NC3=C(C=C(C=C3)Cl)Cl
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
