3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 0 0 0 0 0 0999 V2000
4.1330 -2.7688 2.7865 F 0 0 0 0 0 0 0 0 0 0 0 0
4.6497 -3.9413 1.0366 F 0 0 0 0 0 0 0 0 0 0 0 0
5.8488 -2.2090 1.5739 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.0686 -3.5675 0.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9668 1.3041 -1.3365 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -1.5960 -0.5099 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6778 -0.3985 -1.2481 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0811 3.1626 -2.5468 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5103 1.1353 0.0829 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3607 1.8415 -1.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6098 3.3964 3.6242 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4321 0.1773 -0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5471 -1.2751 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6998 -1.7800 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0862 -0.1385 -0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2390 -0.6434 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3539 -2.0959 0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9513 -2.7315 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9949 -1.6011 -0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6582 -2.8272 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6415 -1.5533 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5401 -2.6824 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2609 1.7327 -1.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6144 -3.9576 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9680 -4.0054 -0.7259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5623 -2.6575 1.4946 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2968 2.1937 -2.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3070 2.8810 -1.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1074 -2.9081 -1.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 0.9232 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4593 3.7603 -2.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3746 2.4137 0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 2.6455 1.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1818 3.4467 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1680 3.0983 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9850 2.3631 1.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5630 3.1562 2.6961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0237 2.5968 2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3380 3.1098 3.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4200 0.4704 -1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2889 -0.4316 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0001 -2.9895 0.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2955 -0.9573 -1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1253 -0.6027 -0.6004 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0422 1.2396 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0941 -4.8878 -0.1789 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4689 -4.9693 -0.7615 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2505 2.1276 -2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5063 -0.5028 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7042 -2.2689 -0.7065 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2636 -2.6059 -2.4066 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4952 -3.9272 -1.2587 H 1 0 0 0 0 0 0 0 0 0 0 0
6.7131 3.7623 -3.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2285 4.7873 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3424 3.4351 -1.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0624 4.4709 0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8507 3.8426 -1.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7231 1.9624 0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 3.3941 3.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0600 2.3838 1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 3.3097 4.0256 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 22 2 0 0 0 0
5 12 1 0 0 0 0
5 23 1 0 0 0 0
5 27 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 43 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
7 49 1 0 0 0 0
8 27 2 0 0 0 0
8 28 1 0 0 0 0
9 30 1 0 0 0 0
9 32 2 0 0 0 0
10 30 2 0 0 0 0
10 35 1 0 0 0 0
11 37 1 0 0 0 0
11 39 2 0 0 0 0
12 15 1 0 0 0 0
12 16 2 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
18 24 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 25 1 0 0 0 0
20 29 1 0 0 0 0
21 44 1 0 0 0 0
23 28 2 0 0 0 0
23 45 1 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
27 48 1 0 0 0 0
28 31 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 36 1 0 0 0 0
33 37 2 0 0 0 0
34 35 2 0 0 0 0
34 56 1 0 0 0 0
35 57 1 0 0 0 0
36 38 2 0 0 0 0
36 58 1 0 0 0 0
37 59 1 0 0 0 0
38 39 1 0 0 0 0
38 60 1 0 0 0 0
39 61 1 0 0 0 0
M ISO 6 44 2 46 2 47 2 50 2 51 2 52 2
4. 国际命名与标识
4.1 IUPAC Name
2,3,6-trideuterio-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-5-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-4-(trideuteriomethyl)benzamide
4.2 InChl
InChI=1S/C28H22F3N7O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38/h3-16H,1-2H3,(H,35,39)(H,33,36,37)/i1D3,5D,6D,10D
4.3 InChlKey
HHZIURLSWUIHRB-AGINCAKFSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
4.5 lsomeric SMILES
[2H]C1=C(C(=C(C(=C1C(=O)NC2=CC(=CC(=C2)C(F)(F)F)N3C=C(N=C3)C)[2H])NC4=NC=CC(=N4)C5=CN=CC=C5)C([2H])([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
