3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 1 0 0 0 0 0999 V2000
6.4162 3.4230 0.4356 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.0596 -2.7405 2.7975 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7973 1.7005 -2.3838 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1821 -2.8015 -0.2392 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8564 4.7526 1.5073 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8929 -2.3552 -0.6119 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.7901 -2.3954 1.3052 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1541 -1.7347 -0.5474 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3808 2.6486 -0.3058 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0344 -0.4589 -0.2099 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7290 -3.3267 0.4676 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2609 -2.2810 -1.1320 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3575 -2.9288 -0.7053 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2162 -3.3982 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8622 -2.6783 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2994 -2.6156 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5013 -0.8701 -1.6759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5045 -2.7871 1.6549 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 0.2007 -0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5210 1.5792 -1.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5357 -1.7598 -0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 4.0194 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 2.5498 1.0867 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4215 4.8106 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8112 3.4064 1.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 -0.0584 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6896 1.2970 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3725 -1.0199 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0084 1.6914 0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6913 -0.6255 0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0093 0.7302 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8958 4.0262 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1184 -4.3173 0.1963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4120 -2.9942 -1.9532 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9902 -3.7098 -1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1455 -2.7830 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0879 -4.4318 0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7008 -1.8705 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1172 -3.5944 -2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2316 -2.0526 -0.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5506 -3.6821 -0.0902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5154 -0.8122 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 -0.6803 -2.5171 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 -2.0458 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6786 -0.8376 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0533 0.0723 0.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 0.1584 -0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 4.4608 -0.8503 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0098 4.0341 -1.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9191 1.5214 1.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8998 2.9237 1.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3610 0.2973 -0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4640 5.8616 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4487 4.4280 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8314 3.0083 2.0430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4034 3.4256 3.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9008 2.0392 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2055 -2.0863 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4716 -1.3731 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0429 1.0181 0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1816 5.0766 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 3.9500 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3861 3.4533 -1.9871 H 0 0 0 0 0 0 0 0 0 0 0 0
1 29 1 0 0 0 0
1 32 1 0 0 0 0
2 18 2 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 44 1 0 0 0 0
8 13 1 0 0 0 0
8 21 1 0 0 0 0
8 45 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 21 1 0 0 0 0
10 26 1 0 0 0 0
10 52 1 0 0 0 0
11 14 1 0 0 0 0
11 18 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
19 20 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 25 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 57 1 0 0 0 0
28 30 2 0 0 0 0
28 58 1 0 0 0 0
29 31 2 0 0 0 0
30 31 1 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
32 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(4R,7S,8aS)-4-(3-morpholin-4-yl-3-oxopropyl)-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-7-yl]-3-(3-methylsulfanylphenyl)urea
4.2 InChl
InChI=1S/C22H31N5O4S/c1-32-18-4-2-3-15(11-18)24-22(30)25-16-12-19-21(29)23-13-17(27(19)14-16)5-6-20(28)26-7-9-31-10-8-26/h2-4,11,16-17,19H,5-10,12-14H2,1H3,(H,23,29)(H2,24,25,30)/t16-,17+,19-/m0/s1
4.3 InChlKey
JIBUFAPXGLNHBT-SCTDSRPQSA-N
4.4 Canonical SMILES
CSC1=CC=CC(=C1)NC(=O)N[C@H]2C[C@H]3C(=O)NC[C@H](N3C2)CCC(=O)N4CCOCC4
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
