3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-5.5028 0.8840 0.8402 S 0 0 0 0 0 0 0 0 0 0 0 0
1.6869 1.1076 -1.0101 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2652 -2.7362 -0.5228 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 0.8929 -0.1688 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6054 -1.2067 0.0973 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 -0.6187 -0.6809 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2997 0.0635 0.7983 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6889 1.3136 -0.0149 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1717 0.3554 1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6130 1.7906 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 1.5357 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9297 -1.6116 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 0.7021 -0.4206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4581 -2.1792 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0078 -0.6131 0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 0.5326 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 1.6095 -0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2294 -1.0188 0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 1.2054 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2795 -0.1049 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1532 -0.6233 0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2412 -1.2803 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8699 0.0349 1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0182 2.1061 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7339 -0.5217 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 1.1119 1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7961 2.8315 -0.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5695 1.7527 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1258 2.1650 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9963 2.2031 0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8475 -2.5204 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0885 -3.0511 -0.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2506 -1.7227 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7935 2.6270 -0.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 -2.0383 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9441 1.9092 0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2273 -0.4177 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1376 -0.9468 0.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3971 -2.2525 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 21 1 0 0 0 0
2 8 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 16 2 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 16 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
13 15 1 0 0 0 0
13 17 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 18 2 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,10aS)-4-methyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,10a-tetrahydropyrrolo[3,4-b][1,4]benzoxazepin-5-one
4.2 InChl
InChI=1S/C16H17N3O2S/c1-18-12-8-19(10-15-17-6-7-22-15)9-14(12)21-13-5-3-2-4-11(13)16(18)20/h2-7,12,14H,8-10H2,1H3/t12-,14+/m1/s1
4.3 InChlKey
MEXGKZKFCQECAF-OCCSQVGLSA-N
4.4 Canonical SMILES
CN1[C@@H]2CN(C[C@@H]2OC3=CC=CC=C3C1=O)CC4=NC=CS4
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
