3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 0 0 0 0 0 0999 V2000
-3.5647 3.1651 -0.4947 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9307 -2.1002 -1.6966 Cl 0 0 0 0 0 0 0 0 0 0 0 0
9.2230 -0.2401 0.7181 F 0 0 0 0 0 0 0 0 0 0 0 0
8.3841 1.5948 -0.0923 F 0 0 0 0 0 0 0 0 0 0 0 0
8.0495 1.0788 1.9875 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.4534 0.4364 -1.3138 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 -1.2992 -0.7414 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2586 0.3951 -0.0833 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 0.8701 -0.3268 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7745 -0.4961 0.4828 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6727 -0.1061 0.9418 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8437 -0.5809 1.8739 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4916 -0.2570 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3768 0.7600 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8746 -0.2079 0.3485 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 0.4448 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1140 0.5429 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2021 1.8753 -0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9201 -0.4639 -0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5732 -1.6116 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9562 -1.5625 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5707 1.7668 -0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2886 -0.5724 -1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 -0.1341 -0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8054 -2.2644 -0.3332 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1049 0.5424 0.7325 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2699 0.0947 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6293 -0.0222 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3744 -0.3657 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5068 -0.4364 1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6510 -0.8464 1.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5836 1.5012 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2784 1.3812 0.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7760 2.8288 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3345 -1.3631 -1.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3313 1.7936 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7309 -2.2244 -0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9060 -2.0894 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8701 -3.3192 -0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0724 0.1465 -1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1751 -0.1157 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0538 -0.6035 2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6142 -0.1028 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3992 -1.8284 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6824 -0.8942 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
5 26 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
7 24 2 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 33 1 0 0 0 0
9 14 1 0 0 0 0
9 24 1 0 0 0 0
9 36 1 0 0 0 0
10 29 1 0 0 0 0
10 31 1 0 0 0 0
10 41 1 0 0 0 0
11 27 2 0 0 0 0
11 30 1 0 0 0 0
12 29 1 0 0 0 0
12 30 2 0 0 0 0
13 16 1 0 0 0 0
13 20 2 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 32 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 25 2 0 0 0 0
21 38 1 0 0 0 0
25 39 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 40 1 0 0 0 0
30 42 1 0 0 0 0
31 43 1 0 0 0 0
31 44 1 0 0 0 0
31 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea
4.2 InChl
InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
4.3 InChlKey
QOQADIYOLOHRAW-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=CC(=NC=N1)OC2=C(C=C(C=C2Cl)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)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
