3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
-5.8137 1.6426 -0.2961 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 3.7535 -0.1066 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3944 -0.5768 0.1061 N 0 0 0 0 0 0 0 0 0 0 0 0
7.9650 -2.7425 -0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 2.6512 0.5729 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8803 -2.0795 -2.0580 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8490 1.1488 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3731 3.4189 0.5751 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7298 -2.2768 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5481 -2.4918 -0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8337 -0.7936 0.3857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2446 -1.9727 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5279 -0.2827 0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2582 0.2332 0.2219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3551 1.6067 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0293 -0.3338 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2230 2.4136 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8973 0.4731 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 1.8467 0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4927 -0.3974 -0.6626 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8047 -1.5520 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0437 -2.5932 -0.7912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5268 2.3938 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 0.9368 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5472 -0.7533 -1.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9072 -1.8121 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3813 -3.8866 -0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1384 4.2081 -1.4434 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1349 1.9025 -0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2440 -3.1011 1.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 -4.1208 0.9977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6750 3.1372 0.3604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5676 -2.8612 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4360 -3.5569 -1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7316 -1.9707 -1.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0681 -0.2024 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6520 -0.6333 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9635 -2.5974 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4595 -2.0672 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6373 0.7922 1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3555 -0.7583 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8947 -3.7397 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7425 -2.6313 0.0411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3048 2.0586 -0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9231 -1.3953 0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0248 -0.0047 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0339 3.6348 0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3800 -0.1868 -2.8967 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 -2.6061 -2.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7285 -1.0280 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5629 -4.6812 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2422 5.2966 -1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1349 3.9494 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8925 3.7784 -2.1104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3244 -3.3074 2.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7374 -5.1147 1.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3512 3.9681 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
2 17 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 9 1 0 0 0 0
4 42 1 0 0 0 0
4 43 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 47 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
6 49 1 0 0 0 0
7 23 1 0 0 0 0
7 24 2 0 0 0 0
8 23 2 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 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 44 1 0 0 0 0
16 18 2 0 0 0 0
16 45 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 46 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 22 1 0 0 0 0
21 26 2 0 0 0 0
22 27 2 0 0 0 0
24 29 1 0 0 0 0
25 48 1 0 0 0 0
26 30 1 0 0 0 0
26 50 1 0 0 0 0
27 31 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 32 2 0 0 0 0
30 31 2 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(4-aminopiperidin-1-yl)-2-methoxyphenyl]-5-chloro-4-(1H-indol-3-yl)pyrimidin-2-amine
4.2 InChl
InChI=1S/C24H25ClN6O/c1-32-22-12-16(31-10-8-15(26)9-11-31)6-7-21(22)29-24-28-14-19(25)23(30-24)18-13-27-20-5-3-2-4-17(18)20/h2-7,12-15,27H,8-11,26H2,1H3,(H,28,29,30)
4.3 InChlKey
GCYIGMXOIWJGBU-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)N2CCC(CC2)N)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
4.5 lsomeric SMILES
-
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
