3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 0 0 0 0 0 0999 V2000
5.7897 -2.0129 2.1250 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.2988 1.3433 0.1282 S 0 0 0 0 0 0 0 0 0 0 0 0
-7.9485 -5.1145 -0.0872 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8692 -2.1894 -0.2921 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4022 -1.7707 -0.1998 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 0.4411 -0.0920 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3397 2.7722 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1279 3.7156 0.3805 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2212 2.2986 0.2203 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1377 -0.0592 -0.0856 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 -0.0816 -0.0229 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.4064 -0.7555 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0388 -1.9494 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9073 0.5925 -0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4950 -0.6416 0.8945 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9315 -3.0384 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7707 1.5584 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4288 -3.9035 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4074 1.3463 0.0616 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6269 2.4729 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4724 3.7916 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0639 5.1495 0.5428 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5927 1.1626 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4594 -0.3497 -0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2479 -0.3851 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2095 -0.9247 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0796 0.2016 -0.9741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7514 -0.9462 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7805 -1.2621 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4440 -0.0886 -0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5405 1.1452 -2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1448 -1.5524 0.9157 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9765 -0.9656 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4243 -0.6119 -1.6429 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.7812 -1.0760 -2.1045 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0141 -2.6971 1.1146 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3667 -2.3013 -0.4799 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8411 1.2903 -1.5775 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.6241 1.0072 -0.0135 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -0.8162 1.2127 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0628 -0.3634 1.7920 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2030 -3.5823 -1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7921 -2.8610 -1.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2279 -3.3996 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6291 -4.1678 1.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0309 0.3488 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2677 -5.6433 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2604 3.1862 0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1208 5.3955 1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4506 5.9035 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0721 5.1944 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0159 -1.9798 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6553 0.8947 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1068 0.3601 -1.7182 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7108 0.6879 -2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1963 2.0697 -1.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3007 1.4188 -2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5760 -2.2336 1.6450 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0388 -1.1915 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 23 1 0 0 0 0
2 24 1 0 0 0 0
3 18 1 0 0 0 0
3 47 1 0 0 0 0
4 28 2 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 17 2 0 0 0 0
7 21 1 0 0 0 0
8 20 1 0 0 0 0
8 21 2 0 0 0 0
9 20 1 0 0 0 0
9 23 1 0 0 0 0
9 48 1 0 0 0 0
10 23 2 0 0 0 0
10 26 1 0 0 0 0
11 25 1 0 0 0 0
11 28 1 0 0 0 0
11 53 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
21 22 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 29 1 0 0 0 0
26 52 1 0 0 0 0
27 30 1 0 0 0 0
27 31 1 0 0 0 0
29 32 2 0 0 0 0
30 33 2 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 33 1 0 0 0 0
32 58 1 0 0 0 0
33 59 1 0 0 0 0
M ISO 8 34 2 35 2 36 2 37 2 38 2 39 2 40 2 41 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-octadeuterio-4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
4.2 InChl
InChI=1S/C22H26ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12-13,31H,6-11H2,1-2H3,(H,28,32)(H,24,25,26,27)/i6D2,7D2,8D2,9D2
4.3 InChlKey
ZBNZXTGUTAYRHI-COMRDEPKSA-N
4.4 Canonical SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1CCO)([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
