3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
-1.6907 0.9429 -1.2729 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 0.3230 -1.4392 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1614 -1.1243 2.2575 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5104 -1.5239 -1.7750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3670 -2.6854 0.7630 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3910 1.2546 0.6370 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9965 0.9380 0.5495 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3709 -3.0164 -0.1559 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4731 0.2860 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7640 1.2657 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0878 -1.1327 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5667 0.6440 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1483 2.6033 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9510 1.9816 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2419 2.9614 0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4436 0.9382 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6648 0.6151 -1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1022 -1.7515 1.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6069 -1.9318 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2038 0.3519 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8705 0.6314 -0.7584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6833 -0.7831 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9248 1.5448 -0.6773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8838 -0.7255 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 1.6026 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6049 0.4675 0.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8426 1.2353 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2713 -1.6243 3.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3711 -2.2721 -2.9709 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9587 -2.0163 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1303 -0.1068 1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6020 3.3727 -0.9415 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8023 2.2605 1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5412 4.0028 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 0.3645 -2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -2.9820 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5588 2.4333 -1.1848 H 1 0 0 0 0 0 0 0 0 0 0 0
6.2715 -1.6012 1.1450 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6870 2.5313 0.0726 H 1 0 0 0 0 0 0 0 0 0 0 0
7.5396 0.5125 1.2352 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9138 1.4840 2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 -2.6653 3.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2332 -1.5338 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4031 -1.0210 4.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0580 -1.8567 -3.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6402 -3.3221 -2.8114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3530 -2.1958 -3.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 21 1 0 0 0 0
3 18 1 0 0 0 0
3 28 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
5 18 2 0 0 0 0
6 16 1 0 0 0 0
6 27 2 0 0 0 0
7 21 2 0 0 0 0
7 27 1 0 0 0 0
8 30 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
11 18 1 0 0 0 0
11 19 2 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
19 36 1 0 0 0 0
20 22 1 0 0 0 0
20 23 2 0 0 0 0
22 24 2 0 0 0 0
22 30 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 26 1 0 0 0 0
24 38 1 0 0 0 0
25 26 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
M ISO 4 37 2 38 2 39 2 40 2
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-2-[2-[6-(2-cyano-3,4,5,6-tetradeuteriophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate
4.2 InChl
InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+/i3D,5D,7D,9D
4.3 InChlKey
WFDXOXNFNRHQEC-IRBJAXQRSA-N
4.4 Canonical SMILES
COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1[2H])C#N)OC2=CC(=NC=N2)OC3=CC=CC=C3/C(=C\OC)/C(=O)OC)[2H])[2H]
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
