3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 0 0 0 0 0 0999 V2000
5.1407 2.9319 -0.8780 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7648 -1.6887 1.2571 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.1965 2.9595 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2320 -2.9683 1.7683 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7232 -0.6518 0.9083 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8794 -2.8897 0.5466 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6579 2.6043 -0.8438 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4963 0.4117 -0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4054 1.5056 -0.6957 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2919 3.8924 -1.0088 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3102 -1.7603 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 -1.5321 -1.0826 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6425 -2.0501 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5895 -2.6844 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6631 -3.1821 1.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3320 -0.6116 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0781 -0.8098 -1.0199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7014 0.6571 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8170 1.7277 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1936 0.2608 -1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5630 1.5296 -0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6609 -2.1591 -1.5059 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5140 3.0786 1.7022 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6471 -1.0207 2.4668 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7478 2.6708 -0.8499 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7580 -1.9780 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 3.5102 1.8479 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5600 4.0698 2.3509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2336 -0.9233 -0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5141 -2.0003 2.7351 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3979 -0.6757 3.7445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4825 -3.2958 -0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7509 1.6056 -0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4335 -1.1864 -2.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 -3.5590 -1.6230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1578 -2.5042 -2.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4301 2.7968 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6409 3.9190 -1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8773 -2.6858 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0926 -0.5945 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3793 -1.4381 -2.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0439 -1.1573 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7294 -2.3241 1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5256 -2.4655 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1938 -3.6089 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2272 -4.1280 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9277 -3.3239 2.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3071 -2.0428 0.9220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6805 0.8188 0.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2485 0.0899 -1.6527 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 -2.1297 -1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3476 -2.5268 -2.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 -2.8720 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0947 3.5209 -0.8193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3877 2.1200 2.2238 H 1 0 0 0 0 0 0 0 0 0 0 0
3.2318 -0.0937 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1391 4.4668 1.3428 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.2443 3.6163 2.9008 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6394 2.7845 1.3824 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6249 5.0498 1.8654 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7741 4.1915 3.4171 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5239 3.7321 2.2393 H 1 0 0 0 0 0 0 0 0 0 0 0
2.8862 -2.9714 3.0787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9012 -2.1713 1.8454 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8464 -1.6087 3.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8549 -1.5638 4.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 0.0451 3.5487 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7234 -0.2319 4.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8730 -4.1390 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3394 0.5532 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -0.3848 -2.6173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4680 -4.5849 -1.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5405 -2.7096 -3.2396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0725 4.9069 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 37 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 19 1 0 0 0 0
3 23 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 48 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
7 54 1 0 0 0 0
8 29 1 0 0 0 0
8 33 1 0 0 0 0
8 70 1 0 0 0 0
9 25 1 0 0 0 0
9 33 2 0 0 0 0
10 25 2 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 15 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 49 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
23 55 1 0 0 0 0
24 30 1 0 0 0 0
24 31 1 0 0 0 0
24 56 1 0 0 0 0
26 29 1 0 0 0 0
26 32 2 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
29 34 2 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 35 1 0 0 0 0
32 69 1 0 0 0 0
33 37 1 0 0 0 0
34 36 1 0 0 0 0
34 71 1 0 0 0 0
35 36 2 0 0 0 0
35 72 1 0 0 0 0
36 73 1 0 0 0 0
37 38 2 0 0 0 0
38 74 1 0 0 0 0
M ISO 7 55 2 57 2 58 2 59 2 60 2 61 2 62 2
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-2-N-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yloxy)-5-methyl-4-piperidin-4-ylphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C28H36ClN5O3S/c1-17(2)37-25-15-21(20-10-12-30-13-11-20)19(5)14-24(25)33-28-31-16-22(29)27(34-28)32-23-8-6-7-9-26(23)38(35,36)18(3)4/h6-9,14-18,20,30H,10-13H2,1-5H3,(H2,31,32,33,34)/i1D3,2D3,17D
4.3 InChlKey
VERWOWGGCGHDQE-WFBMWZOZSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1C2CCNCC2)OC(C)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])OC1=C(C=C(C(=C1)C2CCNCC2)C)NC3=NC=C(C(=N3)NC4=CC=CC=C4S(=O)(=O)C(C)C)Cl
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
