3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.5636 2.3281 -0.2471 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6682 2.0117 1.1211 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2796 0.3480 0.2727 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2294 -0.5145 -0.2510 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.1417 -1.1402 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0223 -0.0092 -0.3784 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7149 1.1520 -1.0380 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7724 -2.4980 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8251 -2.1929 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0968 -0.7466 0.7799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0304 -0.5495 0.5856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1926 0.7492 -0.9986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 -0.6843 0.5140 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6639 1.6667 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7899 2.7102 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4066 -2.0134 1.2609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6680 -0.6174 -0.4088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 -0.3185 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 -0.7662 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3695 1.3446 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8255 -2.5841 -0.3448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4331 -3.1726 0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8551 -2.6739 -1.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2411 -2.0715 -2.2221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5999 -0.4125 1.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 -1.5900 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1178 0.0894 1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7785 -1.5659 0.9024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7912 1.5418 -0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5648 0.5760 -2.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5576 0.1160 1.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1874 2.9320 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8389 3.6265 0.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 -2.8503 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -2.0152 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3722 -2.2179 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5982 -1.3546 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7990 0.3715 -0.8596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5857 -0.8313 0.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aR,7aS)-4-(cyclopropylmethyl)-6-propan-2-yl-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
4.2 InChl
InChI=1S/C13H22N2O2/c1-9(2)14-6-11-12(7-14)17-8-13(16)15(11)5-10-3-4-10/h9-12H,3-8H2,1-2H3/t11-,12+/m1/s1
4.3 InChlKey
CTRVIHQZLPAKIO-NEPJUHHUSA-N
4.4 Canonical SMILES
CC(C)N1C[C@@H]2[C@H](C1)OCC(=O)N2CC3CC3
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
