3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 0 0 0 0 0 0999 V2000
-0.6761 -2.1867 2.9004 S 0 0 0 0 0 0 0 0 0 0 0 0
3.1470 -1.3912 -2.4747 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9891 -2.7555 2.6198 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0214 -2.5197 4.1597 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0199 1.0372 1.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 2.0000 -1.2876 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1785 2.0943 -0.2596 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0253 4.3866 -2.4565 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7906 -0.4746 2.7449 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4091 -0.1911 1.0513 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9354 1.0464 -0.9616 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8626 -0.6566 0.1876 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3890 0.5810 -1.8251 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0227 -3.7015 -1.6757 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0847 -3.3185 -0.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8339 -2.7241 -2.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5208 -3.7045 -1.2876 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6788 -5.1315 -2.1526 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6147 -3.0161 0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7055 -3.2736 -0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3863 -2.6244 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7655 -2.6692 1.7896 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1437 -2.9267 0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1497 0.0657 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2377 0.7950 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6904 1.2652 -0.4899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7307 0.3218 -0.1517 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4082 2.3599 1.3307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0673 0.0682 -0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3844 2.4530 -2.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4868 2.8779 0.6141 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7082 3.1726 2.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8656 4.2090 0.7892 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 3.2618 -3.2529 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 4.5037 2.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1658 5.0218 1.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1075 -0.8757 -0.2843 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6484 0.3242 -2.2352 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5603 -0.4055 -1.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2676 2.7014 -0.9522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4956 -2.9956 -3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 -2.7331 -3.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1445 -3.9762 -2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8629 -2.7206 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7347 -4.4356 -0.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3558 -5.4544 -2.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6595 -5.2027 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -5.8534 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6775 -3.0336 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2664 -3.5044 -1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1986 -2.4295 2.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2139 -2.8973 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0159 -0.8271 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0525 0.0551 3.2277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6760 1.5992 -3.1500 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.2549 3.0934 -2.3376 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.1286 2.7832 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6915 4.6792 0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3003 3.6144 -4.2187 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5780 2.6643 -3.4049 H 1 0 0 0 0 0 0 0 0 0 0 0
0.5435 5.1360 3.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4599 6.0584 1.8183 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7527 -1.4592 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9134 0.7348 -3.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5645 -0.5964 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9291 3.5157 -1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0581 3.0180 -0.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7013 1.9354 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7141 4.8740 -2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 9 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 53 1 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 31 1 0 0 0 0
7 40 1 0 0 0 0
8 34 1 0 0 0 0
8 69 1 0 0 0 0
9 24 1 0 0 0 0
9 54 1 0 0 0 0
10 24 1 0 0 0 0
10 27 2 0 0 0 0
11 26 2 0 0 0 0
11 27 1 0 0 0 0
12 29 2 0 0 0 0
12 37 1 0 0 0 0
13 29 1 0 0 0 0
13 38 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 22 1 0 0 0 0
19 49 1 0 0 0 0
20 23 2 0 0 0 0
20 50 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
27 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
30 34 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 2 0 0 0 0
32 35 1 0 0 0 0
32 57 1 0 0 0 0
33 36 1 0 0 0 0
33 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 36 2 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
37 39 2 0 0 0 0
37 63 1 0 0 0 0
38 39 1 0 0 0 0
38 64 1 0 0 0 0
39 65 1 0 0 0 0
40 66 1 0 0 0 0
40 67 1 0 0 0 0
40 68 1 0 0 0 0
M ISO 4 55 2 56 2 59 2 60 2
4. 国际命名与标识
4.1 IUPAC Name
4-(1-hydroxy-2-methylpropan-2-yl)-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/C27H29N5O7S/c1-27(2,17-34)18-9-11-19(12-10-18)40(35,36)32-23-22(39-21-8-5-4-7-20(21)37-3)26(38-16-15-33)31-25(30-23)24-28-13-6-14-29-24/h4-14,33-34H,15-17H2,1-3H3,(H,30,31,32)/i15D2,16D2
4.3 InChlKey
FAJQMBCLPZWTQJ-ONNKGWAKSA-N
4.4 Canonical SMILES
CC(C)(CO)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)CO)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
