3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-7.2078 -3.6832 -0.0598 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.0868 -0.1491 0.4989 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 -0.6051 2.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2783 -0.3513 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3494 0.2245 0.8243 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1064 -1.4160 -1.2815 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7073 -1.7799 -1.2655 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 2.1521 -0.8658 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7049 1.2318 0.8544 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6353 0.0220 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2069 1.2280 1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9480 0.5544 0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8850 -0.3787 -0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -0.7132 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7710 -0.9572 1.2141 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 0.0199 -1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -0.0853 1.8199 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1717 0.8734 -0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2848 2.4974 0.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6864 -0.0760 1.0732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6701 0.2780 -0.0130 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1082 1.7358 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9795 -2.0688 -1.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8105 -0.7165 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4553 3.5324 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 -1.8673 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9476 -0.4834 0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5432 3.6087 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9455 4.1098 -1.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 -2.7849 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9982 -1.4009 0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 -2.5516 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 1.1074 1.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3580 0.6405 2.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6017 2.2280 1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2264 1.2722 -0.7312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3777 -1.9563 0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5757 -1.0752 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7238 0.5885 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8274 -0.8907 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0906 0.8690 2.1639 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2374 -0.5868 2.6895 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5808 1.1256 -1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6014 1.8286 -0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8697 2.6531 -0.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4203 3.3758 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2295 2.4542 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2121 0.1742 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 1.8782 1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2196 2.3799 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6775 0.4958 0.9241 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 -2.9214 -2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5777 2.0511 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6053 4.1520 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8424 -2.0635 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0469 0.3861 1.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9109 4.6363 0.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1792 3.3033 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4001 2.9751 0.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8019 3.5484 -2.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1539 4.0911 -2.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2579 5.1523 -1.8676 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6927 -3.6775 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8764 -1.2088 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
2 51 1 0 0 0 0
3 20 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 13 1 0 0 0 0
6 23 2 0 0 0 0
7 14 2 0 0 0 0
7 23 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
8 53 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 33 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 54 1 0 0 0 0
26 30 1 0 0 0 0
26 55 1 0 0 0 0
27 31 2 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 32 2 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
4.2 InChl
InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1
4.3 InChlKey
GRZXWCHAXNAUHY-NSISKUIASA-N
4.4 Canonical SMILES
CC1CC(C2=C1C(=NC=N2)N3CCN(CC3)C(=O)C(CNC(C)C)C4=CC=C(C=C4)Cl)O
4.5 lsomeric SMILES
C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O
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
