3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-1.2555 -1.9258 -1.3110 S 0 0 0 0 0 0 0 0 0 0 0 0
0.5574 2.2975 -0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 1.7296 -0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6406 0.3237 1.5614 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 -0.4144 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6752 0.2959 -0.1180 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2378 0.8928 -0.0337 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3934 -1.1185 0.0476 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9572 0.6183 -0.7052 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0951 -1.1398 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2276 -0.4401 -1.7728 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5926 0.1685 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4583 1.0950 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 0.5973 0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9649 -2.2109 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 0.4554 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8224 -0.6251 0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3382 -1.9458 0.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3894 0.9159 0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0774 -0.4410 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2578 2.0699 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5576 -0.9470 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7671 -0.2514 1.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7910 -1.4510 1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9359 1.6256 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2800 -0.7076 -1.8946 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8462 -0.1014 -2.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6004 -3.2310 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0373 -2.7762 0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3872 1.1209 -1.0122 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0793 1.6697 0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 1.2361 1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3907 -1.1795 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9343 -0.3628 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0520 1.4603 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3054 1.9702 -0.8151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0752 3.1178 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7211 -1.1325 -1.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1007 -1.8894 -0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2334 -0.2261 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6332 -1.1551 2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3395 0.6127 1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8379 -0.0799 1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 13 2 0 0 0 0
3 16 1 0 0 0 0
3 21 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
15 18 2 0 0 0 0
15 28 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 29 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,9bS)-6,7-dimethoxy-5-oxo-N-propyl-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
4.2 InChl
InChI=1S/C16H20N2O4S/c1-4-7-17-14(19)10-8-23-16-9-5-6-11(21-2)13(22-3)12(9)15(20)18(10)16/h5-6,10,16H,4,7-8H2,1-3H3,(H,17,19)/t10-,16-/m0/s1
4.3 InChlKey
IEICPRZMSJIHBJ-QFYYESIMSA-N
4.4 Canonical SMILES
CCCNC(=O)[C@@H]1CS[C@@H]2N1C(=O)C3=C2C=CC(=C3OC)OC
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
