3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-8.2027 -2.4608 -0.9857 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.6614 2.6850 -3.3403 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4535 -1.2081 -0.7987 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8371 1.2689 0.8577 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9605 1.3317 -0.0867 N 0 0 2 0 0 0 0 0 0 0 0 0
2.1876 3.1710 -1.6956 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 0.3288 0.1981 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2898 0.4250 0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 -0.2458 2.1610 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0374 -2.6034 -1.7595 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8865 1.1156 -1.5344 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3340 1.6543 0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8217 -0.1501 -0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5259 0.5808 -1.7156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3937 0.1146 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6688 3.0112 -0.3314 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1891 2.4034 -2.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5225 1.7384 1.8202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9671 2.0580 2.1775 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2948 -0.2470 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9313 1.0126 1.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4322 -1.4103 1.8070 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6777 0.1530 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8754 -2.1119 0.6021 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1949 -0.8976 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5295 0.9364 1.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5638 -1.1651 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8984 0.6691 1.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7284 -2.8928 0.6934 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4870 -2.0003 -0.6361 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4156 -0.3818 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2353 -3.5291 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9202 -3.3540 -1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6110 0.3588 -1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0049 0.8888 -0.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 -1.2268 -0.5813 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2468 1.3859 -1.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5742 -0.1089 -2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1152 0.2417 1.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1003 -0.7217 0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2233 3.8359 0.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7501 3.1757 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8720 2.5152 2.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 0.8000 2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4744 4.0080 -2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 1.1676 0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0726 2.0869 3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2745 3.0438 1.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9882 1.2050 1.2441 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9058 -0.3677 2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4264 -2.0879 2.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4743 -1.1150 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5868 -1.5391 -0.6938 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1396 1.7582 2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5617 1.2791 2.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2109 -3.0104 1.6415 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3837 -1.4039 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4843 -0.5784 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3421 -4.1414 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5761 -3.8284 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 17 2 0 0 0 0
3 20 2 0 0 0 0
4 21 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 45 1 0 0 0 0
7 13 1 0 0 0 0
7 20 1 0 0 0 0
7 46 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
8 49 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 50 1 0 0 0 0
10 30 1 0 0 0 0
10 33 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 34 1 0 0 0 0
12 16 1 0 0 0 0
12 18 1 0 0 0 0
12 35 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 21 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
22 24 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 29 1 0 0 0 0
24 30 2 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 2 0 0 0 0
26 54 1 0 0 0 0
27 31 2 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
33 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(4R,7S,8aS)-7-[(3-chlorophenyl)carbamoylamino]-1-oxo-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-4-yl]-N-(pyridin-3-ylmethyl)propanamide
4.2 InChl
InChI=1S/C23H27ClN6O3/c24-16-4-1-5-17(9-16)28-23(33)29-18-10-20-22(32)27-13-19(30(20)14-18)6-7-21(31)26-12-15-3-2-8-25-11-15/h1-5,8-9,11,18-20H,6-7,10,12-14H2,(H,26,31)(H,27,32)(H2,28,29,33)/t18-,19+,20-/m0/s1
4.3 InChlKey
RIFSAWLYFWEAMH-ZCNNSNEGSA-N
4.4 Canonical SMILES
C1[C@@H](CN2[C@@H]1C(=O)NC[C@H]2CCC(=O)NCC3=CN=CC=C3)NC(=O)NC4=CC(=CC=C4)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
