3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
5.8528 1.6472 2.1155 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0051 1.5695 -0.2873 S 0 0 0 0 0 0 0 0 0 0 0 0
3.9198 2.0058 -0.3834 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 0.3101 -0.0556 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.9128 1.3401 -0.4098 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9653 -1.6252 0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 -1.4623 0.2916 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 0.6409 -0.1132 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5919 -0.1973 0.0644 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3187 -0.8779 0.1835 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3915 -0.2457 0.7199 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6399 0.9779 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4997 0.7941 0.8821 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7755 1.9738 -1.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0210 -0.3017 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 0.4971 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 -0.1437 0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7219 -2.1329 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6197 -3.5934 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1539 0.3263 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0052 -0.1085 0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2532 0.4155 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7142 -0.8481 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6192 0.8118 -0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6989 -0.8248 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6881 0.7112 0.9269 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1060 -0.7682 -0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0126 -1.7343 -1.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0798 0.7913 0.8789 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7887 0.0514 -0.0676 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0544 -0.5477 1.7194 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.7813 -1.1384 0.2142 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7924 1.5207 -1.7431 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9470 0.2211 -2.0427 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.1634 1.6057 1.5397 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.3638 0.3266 1.3664 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.1045 2.3777 -2.0383 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.4175 2.8212 -0.4766 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.6456 2.0337 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9755 1.5619 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7285 1.6193 -0.3030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 -4.1637 -0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5987 -3.8729 0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2850 -3.8677 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2507 -1.1456 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2437 -1.7417 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6744 -1.3380 -1.6965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5442 -2.5781 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2484 -1.1756 -2.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7037 -2.1468 -2.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6274 1.4254 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8724 0.1137 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 24 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 39 1 0 0 0 0
6 15 2 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 18 2 0 0 0 0
8 17 1 0 0 0 0
8 20 1 0 0 0 0
8 41 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
9 45 1 0 0 0 0
10 20 2 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
16 40 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
21 23 2 0 0 0 0
21 26 1 0 0 0 0
22 24 1 0 0 0 0
22 25 2 0 0 0 0
23 27 1 0 0 0 0
23 28 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
27 30 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
M ISO 8 31 2 32 2 33 2 34 2 35 2 36 2 37 2 38 2
4. 国际命名与标识
4.1 IUPAC Name
N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C20H22ClN7OS/c1-12-4-3-5-14(21)18(12)27-19(29)15-11-23-20(30-15)26-16-10-17(25-13(2)24-16)28-8-6-22-7-9-28/h3-5,10-11,22H,6-9H2,1-2H3,(H,27,29)(H,23,24,25,26)/i6D2,7D2,8D2,9D2
4.3 InChlKey
DOBZFFWLHXORTB-COMRDEPKSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCNCC4
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([2H])[2H])([2H])[2H])C2=NC(=NC(=C2)NC3=NC=C(S3)C(=O)NC4=C(C=CC=C4Cl)C)C)([2H])[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
