3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
1.8811 -0.8973 3.0131 S 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 -1.8940 4.0663 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0216 0.0092 3.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1274 0.3364 1.7148 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3368 1.9749 -0.5145 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 0.7309 1.0794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1626 1.5866 -2.6001 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4227 0.0154 2.9218 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 1.4617 1.2826 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 2.4383 -0.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 2.7034 0.2872 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0376 3.6792 -1.4273 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9708 -3.8241 -2.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9478 -3.0825 -0.9606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6900 -3.0498 -3.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7011 -5.1747 -2.1445 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 -4.0830 -2.7827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3315 -3.6663 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5441 -1.8268 -0.8452 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 -1.7385 1.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3114 -2.9944 1.3684 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 -1.1548 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2136 0.8426 1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 0.9701 1.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1272 1.7891 0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1000 2.2326 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8055 -0.5520 0.8909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2493 2.9089 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 2.8314 -1.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1493 -0.3452 0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 -1.6577 0.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8191 -1.2443 -0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7617 2.8930 -2.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8014 -2.5568 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1452 -2.3502 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4769 3.3519 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1353 4.2976 -1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3928 4.1701 -1.3554 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1898 0.8691 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 -2.8626 -3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -2.0891 -3.6437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6768 -3.6208 -4.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7622 -5.7088 -3.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7241 -5.0284 -1.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1911 -5.8395 -1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0332 -3.1437 -2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0305 -4.7256 -2.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5123 -4.5793 -3.7600 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8574 -4.6413 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0445 -1.3320 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8181 -3.4644 2.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0364 -0.2017 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4242 -0.4060 3.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 3.8411 -1.3690 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.6831 2.4262 -2.4202 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0897 -1.8316 0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8609 -1.1472 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8102 3.5560 -3.0738 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4623 3.2399 -1.4392 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.2763 -3.4179 -0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6656 -3.0508 -1.4153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4239 3.1899 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9709 4.9195 -2.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2563 4.6781 -1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5629 1.7772 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7942 0.0365 1.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3059 1.0154 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0727 1.6567 -2.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 8 1 0 0 0 0
1 20 1 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 25 1 0 0 0 0
5 29 1 0 0 0 0
6 30 1 0 0 0 0
6 39 1 0 0 0 0
7 33 1 0 0 0 0
7 68 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
9 23 1 0 0 0 0
9 26 2 0 0 0 0
10 25 2 0 0 0 0
10 26 1 0 0 0 0
11 28 2 0 0 0 0
11 36 1 0 0 0 0
12 28 1 0 0 0 0
12 37 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 21 1 0 0 0 0
18 49 1 0 0 0 0
19 22 2 0 0 0 0
19 50 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
27 31 2 0 0 0 0
29 33 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 32 2 0 0 0 0
31 34 1 0 0 0 0
31 56 1 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 35 2 0 0 0 0
34 60 1 0 0 0 0
35 61 1 0 0 0 0
36 38 2 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
37 63 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
M ISO 4 54 2 55 2 58 2 59 2
4. 国际命名与标识
4.1 IUPAC Name
4-tert-butyl-N-[5-(2-methoxyphenoxy)-2-pyrimidin-2-yl-6-(1,1,2,2-tetradeuterio-2-hydroxyethoxy)pyrimidin-4-yl]benzenesulfonamide
4.2 InChl
InChI=1S/C27H29N5O6S/c1-27(2,3)18-10-12-19(13-11-18)39(34,35)32-23-22(38-21-9-6-5-8-20(21)36-4)26(37-17-16-33)31-25(30-23)24-28-14-7-15-29-24/h5-15,33H,16-17H2,1-4H3,(H,30,31,32)/i16D2,17D2
4.3 InChlKey
GJPICJJJRGTNOD-RZOBCMOLSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC
4.5 lsomeric SMILES
[2H]C([2H])(C([2H])([2H])OC1=NC(=NC(=C1OC2=CC=CC=C2OC)NS(=O)(=O)C3=CC=C(C=C3)C(C)(C)C)C4=NC=CC=N4)O
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
