3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 0 0 0 0 0 0999 V2000
-0.8156 0.0015 -1.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3173 -0.2344 -0.4943 N 0 0 0 0 0 0 0 0 0 0 0 0
8.5665 -0.0206 1.3096 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 2.1152 -0.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1829 1.4801 -0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2832 -0.6715 0.1305 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6055 -0.3494 -0.4269 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -4.8833 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0
7.5987 -0.8853 -0.7936 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5319 0.9699 0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3531 -1.2242 0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2851 0.6306 1.6079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5999 0.0900 -1.7255 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2825 -0.3464 2.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1294 0.2993 -1.4793 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2930 -0.7983 -1.2759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 1.5910 -1.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9308 -0.6043 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 1.7851 -1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4052 0.6875 -1.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 0.8899 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6608 2.5969 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0562 2.2878 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 1.8125 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2047 3.5476 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8093 3.8566 0.7056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0813 4.3320 1.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5551 4.0812 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3662 0.0857 -0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4944 -2.0031 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3362 -2.8180 0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7157 -2.5753 -0.2118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7454 -1.6909 -0.4597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3330 -2.3710 1.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1891 -4.0704 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2288 -3.1788 1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1760 -4.4151 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2231 -0.2443 -1.4309 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4234 -1.8195 -1.3410 H 1 0 0 0 0 0 0 0 0 0 0 0
7.0920 1.7295 -0.2453 H 1 0 0 0 0 0 0 0 0 0 0 0
5.5754 1.4180 0.6079 H 1 0 0 0 0 0 0 0 0 0 0 0
9.3204 -1.6641 0.2250 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7955 -1.9842 1.0610 H 1 0 0 0 0 0 0 0 0 0 0 0
6.6585 -0.0100 2.2434 H 1 0 0 0 0 0 0 0 0 0 0 0
7.4629 1.5624 2.1586 H 1 0 0 0 0 0 0 0 0 0 0 0
6.0406 0.9555 -2.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6807 -0.7393 -2.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4793 0.5611 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2576 -0.7908 2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7240 -1.0464 3.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6910 -1.8096 -1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2432 2.4541 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2974 -1.4729 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8729 2.8062 -1.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3760 2.7514 0.0723 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7057 0.8682 -0.6467 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9424 4.4784 0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1790 5.3161 1.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0572 1.9845 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1449 4.2563 0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0892 3.3840 1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4879 5.0342 1.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9011 -3.6416 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7432 -2.0469 -0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3865 -1.4026 1.7027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9115 -4.4876 -0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4349 -2.8513 2.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3359 -5.0827 0.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
4 55 1 0 0 0 0
5 23 1 0 0 0 0
5 29 1 0 0 0 0
5 59 1 0 0 0 0
6 29 1 0 0 0 0
6 30 2 0 0 0 0
7 29 2 0 0 0 0
7 33 1 0 0 0 0
8 35 1 0 0 0 0
8 37 2 0 0 0 0
9 11 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 15 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 51 1 0 0 0 0
17 19 2 0 0 0 0
17 52 1 0 0 0 0
18 20 2 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
20 21 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 56 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 27 2 0 0 0 0
26 57 1 0 0 0 0
27 58 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
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 34 1 0 0 0 0
31 35 2 0 0 0 0
32 33 2 0 0 0 0
32 63 1 0 0 0 0
33 64 1 0 0 0 0
34 36 2 0 0 0 0
34 65 1 0 0 0 0
35 66 1 0 0 0 0
36 37 1 0 0 0 0
36 67 1 0 0 0 0
37 68 1 0 0 0 0
M ISO 8 38 2 39 2 40 2 41 2 42 2 43 2 44 2 45 2
4. 国际命名与标识
4.1 IUPAC Name
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-[(2,2,3,3,5,5,6,6-octadeuterio-4-methylpiperazin-1-yl)methyl]benzamide
4.2 InChl
InChI=1S/C29H31N7O/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34)/i14D2,15D2,16D2,17D2
4.3 InChlKey
KTUFNOKKBVMGRW-AZGHYOHESA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCN(CC3)C)NC4=NC=CC(=N4)C5=CN=CC=C5
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1C)([2H])[2H])([2H])[2H])CC2=CC=C(C=C2)C(=O)NC3=CC(=C(C=C3)C)NC4=NC=CC(=N4)C5=CN=CC=C5)([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
