3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 0 0 0 0 0 0999 V2000
4.2774 3.0823 -0.3461 F 0 0 0 0 0 0 0 0 0 0 0 0
5.6695 1.7303 0.6226 F 0 0 0 0 0 0 0 0 0 0 0 0
5.2066 1.4815 -1.4876 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0059 0.8876 0.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0292 -2.6056 0.5518 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7651 -1.8226 -0.6525 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 2.3502 -1.7185 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8425 -1.5495 -2.7445 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4959 -0.8760 0.6805 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8092 -0.4635 0.1458 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3105 0.5497 1.2804 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1800 0.7141 0.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9757 -0.1026 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6796 0.9985 2.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9642 -3.4853 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4185 1.3271 0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8198 0.2514 -1.1488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 1.6115 2.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7875 1.7758 1.6601 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2747 0.4511 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 -3.7553 1.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 -4.7659 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 -1.2588 0.4543 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2560 1.3708 0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5169 0.8511 0.0620 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1244 -1.1271 -1.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1781 1.0624 -2.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6434 1.7682 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1298 -3.1667 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6370 2.7155 -2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7004 -0.6014 2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 -0.8826 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0120 0.8804 3.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3235 -3.0438 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1088 1.4625 -0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2054 1.9615 3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7519 2.2530 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7590 -4.1751 2.2630 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 -4.4665 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 -2.8524 1.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 -4.5428 -1.2573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7443 -5.4678 -0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2078 -5.2575 0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 2.4285 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9032 0.7615 -3.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 -3.1742 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2357 -3.7576 -1.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6348 -3.6041 -0.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3260 3.7071 -2.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8362 2.7747 -3.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 2.0161 -2.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 28 1 0 0 0 0
3 28 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 26 1 0 0 0 0
6 29 1 0 0 0 0
7 27 1 0 0 0 0
7 30 1 0 0 0 0
8 26 2 0 0 0 0
9 20 2 0 0 0 0
9 23 1 0 0 0 0
10 23 2 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 1 0 0 0 0
14 33 1 0 0 0 0
15 21 1 0 0 0 0
15 22 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
16 35 1 0 0 0 0
17 26 1 0 0 0 0
17 27 2 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 28 1 0 0 0 0
27 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
29 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-methoxy-2-[2-[[2-propan-2-yloxy-6-(trifluoromethyl)pyrimidin-4-yl]oxymethyl]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C20H21F3N2O5/c1-12(2)30-19-24-16(20(21,22)23)9-17(25-19)29-10-13-7-5-6-8-14(13)15(11-27-3)18(26)28-4/h5-9,11-12H,10H2,1-4H3/b15-11+
4.3 InChlKey
MXWAGQASUDSFBG-RVDMUPIBSA-N
4.4 Canonical SMILES
CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2C(=COC)C(=O)OC)C(F)(F)F
4.5 lsomeric SMILES
CC(C)OC1=NC(=CC(=N1)OCC2=CC=CC=C2/C(=C\OC)/C(=O)OC)C(F)(F)F
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
