3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
5.8694 -0.5803 -0.5836 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2018 -1.4916 0.9365 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5305 -0.2761 1.8860 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3029 0.1416 -0.2961 N 0 0 1 0 0 0 0 0 0 0 0 0
4.1870 -1.8656 0.2469 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9677 -0.1564 -0.7914 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3179 3.1206 1.5015 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6544 0.3065 -0.8464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8571 -1.2441 -0.2038 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2247 0.9637 0.9091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0786 1.7174 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9055 2.2361 0.4235 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8135 -2.0645 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4208 -1.3727 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6637 -0.7323 -0.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5741 -0.6201 -0.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3947 -0.3075 -0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0820 0.1954 -1.7709 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7552 0.6663 -1.9796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1213 1.2562 -2.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9836 -0.8048 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8004 0.4992 0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8843 0.4131 3.0801 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6159 0.2375 -1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 -1.6569 -1.2228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 1.1702 1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7682 0.5203 1.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 2.3717 -1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0021 1.7028 0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2195 2.7859 -0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6003 -3.1347 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7466 -1.8075 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3463 -1.0319 1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1505 -2.4374 0.3212 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8669 -2.5592 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5178 -0.9880 -1.5966 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 0.4512 -0.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -1.3707 -0.3350 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0929 0.5801 -1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1472 -0.6216 -2.5007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4086 0.0110 -2.7860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0013 1.4360 -1.7946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2534 1.4636 -3.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 2.1933 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7608 3.9522 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4987 3.4403 2.0162 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2593 1.4518 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 0.7068 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3042 1.3360 3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9554 0.6367 3.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6538 -0.2338 3.9307 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 2 0 0 0 0
3 22 1 0 0 0 0
3 23 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 13 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 17 1 0 0 0 0
6 19 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 45 1 0 0 0 0
7 46 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 21 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 38 1 0 0 0 0
18 20 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,7S,8aS)-7-amino-4-[3-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl]-3,4,6,7,8,8a-hexahydro-2H-pyrrolo[1,2-a]pyrazin-1-one
4.2 InChl
InChI=1S/C16H28N4O3/c1-23-10-13-3-2-6-19(13)15(21)5-4-12-8-18-16(22)14-7-11(17)9-20(12)14/h11-14H,2-10,17H2,1H3,(H,18,22)/t11-,12+,13+,14-/m0/s1
4.3 InChlKey
NOVSBOGLUGJRAX-DGAVXFQQSA-N
4.4 Canonical SMILES
COC[C@H]1CCCN1C(=O)CC[C@@H]2CNC(=O)[C@H]3N2C[C@H](C3)N
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
