3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
0.0126 2.9010 1.4572 S 0 0 0 0 0 0 0 0 0 0 0 0
4.3736 -3.9560 0.4455 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2100 -2.5846 -1.2268 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2748 -1.8137 0.8056 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6689 2.8675 -0.6086 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7103 2.1025 2.4302 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5988 3.2236 0.1817 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7898 0.5225 -0.7271 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5781 2.2196 1.2065 N 0 0 1 0 0 0 0 0 0 0 0 0
2.0145 -0.6440 -0.7091 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8174 -3.1594 0.4079 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9984 3.6501 -0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0807 -1.8981 -0.1512 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2926 -4.1459 0.6916 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 -0.0253 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7377 1.4688 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9129 -0.5288 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6374 -0.8784 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0974 1.7257 -1.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -2.2541 0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1752 1.7568 -0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 0.4888 -1.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2405 2.5308 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1592 -1.8809 -0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 -2.7506 -0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4263 -1.8408 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7600 2.0701 -2.2968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4172 -3.0634 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2607 -2.8799 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4311 1.9900 2.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 4.4391 2.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 3.2147 -2.3165 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6348 3.9637 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6318 -4.0194 0.5863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7428 -2.8123 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 1.9103 -0.7555 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 1.8537 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7057 -0.4572 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3834 0.6439 -0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8139 0.3151 -2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7463 0.3974 -1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1227 -2.2601 -0.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 -3.8226 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9516 -0.7295 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1312 -4.0989 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6761 1.4624 -3.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9372 2.9110 2.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1841 1.2280 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8291 1.6147 3.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5110 4.9797 2.4320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0643 5.0274 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9092 4.2373 3.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0813 3.5109 -3.2134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2374 4.8652 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1904 -4.8971 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 7 2 0 0 0 0
1 9 1 0 0 0 0
1 31 1 0 0 0 0
2 35 1 0 0 0 0
3 35 1 0 0 0 0
4 35 1 0 0 0 0
5 21 2 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
8 41 1 0 0 0 0
9 23 1 0 0 0 0
9 30 1 0 0 0 0
10 22 1 0 0 0 0
10 26 1 0 0 0 0
10 44 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
11 45 1 0 0 0 0
12 23 1 0 0 0 0
12 33 2 0 0 0 0
13 26 2 0 0 0 0
13 28 1 0 0 0 0
14 28 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 24 1 0 0 0 0
18 20 2 0 0 0 0
18 38 1 0 0 0 0
19 22 1 0 0 0 0
19 23 2 0 0 0 0
19 27 1 0 0 0 0
20 25 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
24 25 2 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
27 32 2 0 0 0 0
27 46 1 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
30 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
31 52 1 0 0 0 0
32 33 1 0 0 0 0
32 53 1 0 0 0 0
33 54 1 0 0 0 0
34 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-methyl-N-[3-[[[2-[(2-oxo-1,3-dihydroindol-5-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]pyridin-2-yl]methanesulfonamide
4.2 InChl
InChI=1S/C21H20F3N7O3S/c1-31(35(2,33)34)19-12(4-3-7-25-19)10-26-18-15(21(22,23)24)11-27-20(30-18)28-14-5-6-16-13(8-14)9-17(32)29-16/h3-8,11H,9-10H2,1-2H3,(H,29,32)(H2,26,27,28,30)
4.3 InChlKey
MZDKLVOWGIOKTN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=C(C=CC=N1)CNC2=NC(=NC=C2C(F)(F)F)NC3=CC4=C(C=C3)NC(=O)C4)S(=O)(=O)C
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
