3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
0.5159 -0.0080 1.0703 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 -0.2835 0.2111 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7139 -0.0818 -1.7189 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0847 2.1065 0.1488 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9030 1.4995 0.1848 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0241 -0.6568 -0.0705 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3247 -0.3225 0.5644 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 -4.8850 -0.0398 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7391 0.9231 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8505 -0.9493 0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4264 0.5833 -1.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5310 -1.2782 -0.8940 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9141 0.0405 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4401 0.2594 1.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5915 -0.8328 1.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9213 1.5542 1.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2241 -0.6301 0.9140 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5538 1.7568 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 0.6647 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2796 0.8766 0.7146 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3832 2.5973 -0.1332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 2.3019 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5025 1.8182 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9401 3.5648 -0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 3.8602 -0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8207 4.3438 -0.9816 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2975 4.1079 -0.9967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 0.1059 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2426 -1.9873 -0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 -2.8083 -0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4576 -2.5531 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4727 -1.6633 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1219 -2.3631 -1.2249 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9434 -4.0657 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0329 -3.1775 -1.5155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9691 -4.4183 -0.9024 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7726 1.3770 -0.8511 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3308 1.6777 -0.0708 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.5129 -0.3194 1.0462 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.6955 -1.8874 0.9836 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5968 1.5069 -2.4959 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.7747 -0.0513 -2.5459 H 1 0 0 0 0 0 0 0 0 0 0 0
-9.5125 -1.7227 -0.6957 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.9464 -2.0262 -1.4447 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.3832 0.9026 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0184 -0.7929 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1139 -0.3460 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9838 -1.8464 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5705 2.4132 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5810 -1.4944 0.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 2.7799 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6551 2.7391 -0.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4139 0.8714 0.6642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 4.4779 -0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9267 5.3302 -1.4256 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7706 2.0085 0.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2410 5.0623 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8557 3.4162 -1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8580 4.2832 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6495 -3.6181 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4647 -2.0141 0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1842 -1.3911 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6457 -4.4824 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2589 -2.8516 -2.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1400 -5.0911 -1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 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 47 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 52 1 0 0 0 0
5 22 1 0 0 0 0
5 28 1 0 0 0 0
5 56 1 0 0 0 0
6 28 1 0 0 0 0
6 29 2 0 0 0 0
7 28 2 0 0 0 0
7 32 1 0 0 0 0
8 34 1 0 0 0 0
8 36 2 0 0 0 0
9 11 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 48 1 0 0 0 0
16 18 2 0 0 0 0
16 49 1 0 0 0 0
17 19 2 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
19 20 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 53 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 54 1 0 0 0 0
26 55 1 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
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 33 1 0 0 0 0
30 34 2 0 0 0 0
31 32 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
33 35 2 0 0 0 0
33 62 1 0 0 0 0
34 63 1 0 0 0 0
35 36 1 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
M ISO 8 37 2 38 2 39 2 40 2 41 2 42 2 43 2 44 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-octadeuteriopiperazin-1-yl)methyl]benzamide
4.2 InChl
InChI=1S/C28H29N7O/c1-20-4-9-24(17-26(20)34-28-31-12-10-25(33-28)23-3-2-11-30-18-23)32-27(36)22-7-5-21(6-8-22)19-35-15-13-29-14-16-35/h2-12,17-18,29H,13-16,19H2,1H3,(H,32,36)(H,31,33,34)/i13D2,14D2,15D2,16D2
4.3 InChlKey
BQQYXPHRXIZMDM-DBVREXLBSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)NC(=O)C2=CC=C(C=C2)CN3CCNCC3)NC4=NC=CC(=N4)C5=CN=CC=C5
4.5 lsomeric SMILES
[2H]C1(C(N(C(C(N1)([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
