3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 76 0 1 0 0 0 0 0999 V2000
-1.6487 -2.0009 2.9482 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3560 3.5323 -0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 1.9787 1.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5296 1.2209 -0.7155 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7938 -0.7597 1.4385 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7549 -1.7049 0.8609 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0941 -0.6824 3.0165 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 -4.2851 -0.6856 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8055 2.3052 -0.7245 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2521 0.8184 0.7697 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3775 -1.0983 0.1538 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9072 -1.1240 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 -0.0988 -0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4991 0.2792 0.4153 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9915 1.2133 -0.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8425 2.4275 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4915 -1.0620 1.7870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3766 2.3952 -0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7095 2.5476 -1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6497 2.2124 0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4887 -1.9843 1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2830 -2.6706 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 2.5170 -1.8617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2558 2.1819 0.5304 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8176 -0.9932 3.3235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0397 -1.6497 2.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4113 2.3342 -0.6853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6299 -2.2695 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3918 -3.3001 -1.6415 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -3.9138 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3679 -1.1249 -1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9070 -3.2431 -2.9414 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -1.0542 -3.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6343 -2.0981 -3.6954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6962 2.1350 0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1175 2.1631 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1188 2.0166 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5662 2.0446 0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 -0.2538 -0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6932 1.0482 0.8807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0601 -2.1083 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3205 -1.5826 -0.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2229 -1.7478 1.1070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2252 -0.4449 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8203 -0.0301 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2372 0.6883 1.3982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5927 0.2235 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3820 2.2225 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3437 0.8815 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 -0.2408 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2663 2.6894 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1607 2.0996 1.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1910 2.6361 -2.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2354 2.0357 1.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -0.6834 4.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8043 -4.5791 1.3038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9943 -5.1570 -0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 -0.3232 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4965 -4.0555 -3.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2082 2.4227 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6722 -0.1767 -3.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0185 -2.0227 -4.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3213 2.3031 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7009 2.2599 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9974 2.9007 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9064 1.8821 1.8246 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9099 -0.4812 -0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4752 -1.1799 0.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3291 -0.0076 -1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1327 1.3803 -0.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2058 0.1326 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9070 1.8033 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 16 2 0 0 0 0
3 35 2 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 11 1 0 0 0 0
5 17 1 0 0 0 0
5 50 1 0 0 0 0
6 17 1 0 0 0 0
6 21 2 0 0 0 0
7 17 2 0 0 0 0
7 25 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
8 57 1 0 0 0 0
9 27 1 0 0 0 0
9 35 1 0 0 0 0
9 60 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 23 1 0 0 0 0
19 51 1 0 0 0 0
20 24 2 0 0 0 0
20 52 1 0 0 0 0
21 22 1 0 0 0 0
21 26 1 0 0 0 0
22 28 1 0 0 0 0
22 30 2 0 0 0 0
23 27 2 0 0 0 0
23 53 1 0 0 0 0
24 27 1 0 0 0 0
24 54 1 0 0 0 0
25 26 2 0 0 0 0
25 55 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 32 2 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
31 58 1 0 0 0 0
32 34 1 0 0 0 0
32 59 1 0 0 0 0
33 34 2 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
35 36 1 0 0 0 0
36 37 2 0 0 0 0
36 63 1 0 0 0 0
37 38 1 0 0 0 0
37 66 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
40 70 1 0 0 0 0
40 71 1 0 0 0 0
40 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[4-[(3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]phenyl]-4-(dimethylamino)but-2-enamide
4.2 InChl
InChI=1S/C30H32ClN7O2/c1-37(2)15-6-10-27(39)34-21-13-11-20(12-14-21)29(40)38-16-5-7-22(19-38)35-30-33-18-25(31)28(36-30)24-17-32-26-9-4-3-8-23(24)26/h3-4,6,8-14,17-18,22,32H,5,7,15-16,19H2,1-2H3,(H,34,39)(H,33,35,36)/b10-6+/t22-/m1/s1
4.3 InChlKey
RUBYHLPRZRMTJO-MOVYNIQHSA-N
4.4 Canonical SMILES
CN(C)CC=CC(=O)NC1=CC=C(C=C1)C(=O)N2CCCC(C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
4.5 lsomeric SMILES
CN(C)C/C=C/C(=O)NC1=CC=C(C=C1)C(=O)N2CCC[C@H](C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
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
