3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 74 0 1 0 0 0 0 0999 V2000
-3.0152 -4.5420 0.9547 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6862 2.3377 -0.5566 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0395 3.9779 1.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2771 -2.6901 -0.5654 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0976 -2.1673 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7835 -4.4566 -0.1918 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1743 -0.1316 2.0591 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2692 0.2203 -0.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8885 -0.2320 0.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7500 1.2305 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7907 0.0323 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1853 2.9682 0.6729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3857 3.1476 -1.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0419 3.1774 1.6796 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5304 3.3568 -0.1456 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9961 1.1262 -0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7730 2.1334 -1.5127 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 0.9528 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 -1.2351 -0.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8546 -1.4086 -0.6833 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0600 -0.3147 -1.0260 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5530 3.8796 2.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6208 4.2415 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9901 -3.1259 -0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -2.6198 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0644 -1.5831 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9778 -0.8780 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6615 0.0265 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4638 -3.9566 0.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4596 -4.8388 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2090 -1.1020 2.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2893 -0.9227 -1.4075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6450 0.8922 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9370 0.8301 -1.0759 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2708 -0.0625 -1.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9789 1.7362 -1.6443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8971 0.1072 -1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8820 -0.6624 0.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2535 -0.6511 1.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0227 1.7853 1.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6500 1.7870 0.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 3.9295 0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9410 2.3295 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7889 2.6315 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 4.1168 -1.4909 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 2.2018 1.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9781 2.3875 0.1000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4431 2.1131 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3742 3.0440 -1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3663 1.9096 -2.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8401 -2.0887 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 4.9134 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0054 -0.4276 -1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2539 4.0142 3.6656 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3386 3.2863 3.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9701 4.8667 2.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 5.2334 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0284 3.7855 -1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4497 4.3750 -0.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -3.4566 -0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6189 -5.9127 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7143 -1.3586 3.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 0.3942 2.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7787 -1.6128 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1581 1.5839 0.9501 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5069 -0.1034 -2.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9575 1.2468 -1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0389 2.6730 -1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7469 2.0031 -2.6810 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
3 52 1 0 0 0 0
4 20 1 0 0 0 0
4 24 1 0 0 0 0
4 60 1 0 0 0 0
5 24 1 0 0 0 0
5 25 2 0 0 0 0
6 24 2 0 0 0 0
6 30 1 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
7 63 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 16 1 0 0 0 0
11 19 2 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 15 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 22 1 0 0 0 0
14 46 1 0 0 0 0
15 23 1 0 0 0 0
15 47 1 0 0 0 0
16 18 2 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 21 2 0 0 0 0
21 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
25 26 1 0 0 0 0
25 29 1 0 0 0 0
26 27 1 0 0 0 0
26 31 2 0 0 0 0
27 28 2 0 0 0 0
27 32 1 0 0 0 0
28 33 1 0 0 0 0
29 30 2 0 0 0 0
30 61 1 0 0 0 0
31 62 1 0 0 0 0
32 35 2 0 0 0 0
32 64 1 0 0 0 0
33 34 2 0 0 0 0
33 65 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
35 66 1 0 0 0 0
36 67 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-chloro-N-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]-4-(6-methyl-1H-indol-3-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C29H33ClN6/c1-17-4-7-24-25(12-31-27(24)8-17)28-26(30)13-32-29(35-28)34-23-10-20(9-22(11-23)21-5-6-21)16-36-14-18(2)33-19(3)15-36/h4,7-13,18-19,21,31,33H,5-6,14-16H2,1-3H3,(H,32,34,35)/t18-,19+
4.3 InChlKey
FZLSDZZNPXXBBB-KDURUIRLSA-N
4.4 Canonical SMILES
CC1CN(CC(N1)C)CC2=CC(=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=C4C=CC(=C5)C)Cl)C6CC6
4.5 lsomeric SMILES
C[C@@H]1CN(C[C@@H](N1)C)CC2=CC(=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=C4C=CC(=C5)C)Cl)C6CC6
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
