3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 1 0 0 0 0 0999 V2000
1.6871 1.1614 -0.7859 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1222 -2.4766 -1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 0.0552 0.0878 N 0 0 2 0 0 0 0 0 0 0 0 0
1.2123 -1.4914 -0.0865 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6936 0.0060 -0.3303 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8693 0.3592 0.3495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6828 -0.4615 0.8395 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7354 0.9637 0.2552 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7937 -0.5671 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6794 1.2376 -0.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6356 -0.9231 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5132 1.0539 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1291 -0.6386 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0107 1.2736 -0.6241 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5739 -1.5371 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3740 -2.6250 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9495 0.9367 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4168 -0.3649 -0.1134 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1299 0.2253 -0.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 2.0319 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 -0.5699 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0892 1.8242 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5602 0.5265 0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9454 1.0372 1.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3054 -0.5187 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9284 1.6808 1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1024 -1.5992 1.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9700 0.0072 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0546 2.1475 0.2145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6895 1.3972 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2742 -1.3754 1.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5006 -1.6681 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3717 0.4503 -1.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0552 2.0309 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6385 -1.5930 1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2811 -0.0143 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4332 1.7195 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1566 1.9950 0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1457 -3.2125 0.4269 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8841 -3.2765 -1.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5441 -2.2667 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6474 -0.7256 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3518 0.8929 0.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5615 0.6594 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4265 3.0432 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1211 -1.5725 0.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7424 2.6728 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5794 0.3686 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 15 2 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 7 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 19 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 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 18 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 22 1 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 23 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,10aS)-4-methyl-2-(1-methylpiperidin-4-yl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
4.2 InChl
InChI=1S/C18H25N3O2/c1-19-9-7-13(8-10-19)21-11-15-17(12-21)23-16-6-4-3-5-14(16)18(22)20(15)2/h3-6,13,15,17H,7-12H2,1-2H3/t15-,17+/m1/s1
4.3 InChlKey
GJSGDEMDWXHONK-WBVHZDCISA-N
4.4 Canonical SMILES
CN1CCC(CC1)N2C[C@@H]3[C@H](C2)OC4=CC=CC=C4C(=O)N3C
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
