3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 1 0 0 0 0 0999 V2000
-3.1204 -2.5484 0.3763 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.1304 1.9538 1.3614 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1864 -0.6129 -1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2763 0.1524 1.2615 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1608 1.9598 -0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1559 -0.1489 0.2903 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 -1.7222 0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1107 -0.9507 -0.4529 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0557 -0.8727 0.8882 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6236 -2.2031 1.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3399 -0.1138 -0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6545 1.0799 0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0526 1.1066 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0172 -1.0370 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6078 -0.3594 -0.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9981 2.0981 0.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5825 0.6313 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2802 1.8482 -0.0760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2314 -2.0313 -0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2677 -0.9454 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 -0.9913 0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 0.1092 -1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2183 0.0289 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1523 1.0611 -0.4934 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1538 1.1300 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8693 1.3777 0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7642 -1.0516 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 -0.2937 1.7114 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 -2.1092 2.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9305 -3.0458 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8467 -1.2895 -1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7654 3.0314 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1481 -1.9962 1.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5876 0.4617 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 -2.9784 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8886 -2.1997 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0566 2.6003 0.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3545 -1.7970 1.1459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4056 0.1407 -2.1975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1056 1.9447 -2.1566 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8870 2.1022 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9003 1.1713 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 12 2 0 0 0 0
3 14 2 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 33 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 14 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 15 2 0 0 0 0
12 13 1 0 0 0 0
13 16 2 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 34 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 38 1 0 0 0 0
22 25 2 0 0 0 0
22 39 1 0 0 0 0
23 24 2 0 0 0 0
24 25 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
4.2 InChl
InChI=1S/C19H16N2O4S/c22-17(20-8-11-5-6-15-16(7-11)25-10-24-15)14-9-26-19-13-4-2-1-3-12(13)18(23)21(14)19/h1-7,14,19H,8-10H2,(H,20,22)/t14-,19?/m0/s1
4.3 InChlKey
YHDCULZWYFVDAB-KTQQKIMGSA-N
4.4 Canonical SMILES
C1[C@H](N2C(S1)C3=CC=CC=C3C2=O)C(=O)NCC4=CC5=C(C=C4)OCO5
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
