3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
-0.7873 -2.5149 0.7821 S 0 0 0 0 0 0 0 0 0 0 0 0
0.6787 1.3728 -1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3280 0.8911 0.8549 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3836 1.8348 -0.7408 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3161 0.6782 0.8940 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7820 1.1902 0.4362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 -0.6905 -0.8912 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1110 1.1710 -0.6155 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1298 -1.9641 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5744 -0.6379 -0.9685 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4755 -1.8705 -0.2907 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7693 -1.3409 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8081 0.3131 -1.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4461 -1.8327 0.3986 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2982 -3.0153 -1.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0121 -0.0915 -0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9677 0.5536 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7248 -1.9250 1.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1779 0.6181 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1393 0.0334 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9150 -1.2243 1.2393 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7093 2.3245 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7337 1.9194 1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0029 1.8647 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3508 1.5505 2.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7716 0.7921 1.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8579 -0.4809 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6745 -2.5888 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7861 -2.8075 0.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2399 -1.4435 -0.2488 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3651 -1.1720 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3900 -3.1476 -2.0784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0933 -2.7140 -2.1730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5767 -3.9930 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5709 -2.9035 1.4570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5746 0.7940 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6793 -1.6667 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9230 2.9342 0.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1866 2.9031 -0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2653 1.2975 1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1457 2.8179 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4157 1.2933 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0202 1.4651 -1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0530 2.9056 -2.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 2.3554 1.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1589 0.9935 2.9433 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3488 1.9933 2.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3369 0.1350 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2263 1.6676 1.8485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5500 0.2403 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 13 2 0 0 0 0
3 17 2 0 0 0 0
4 19 1 0 0 0 0
4 24 1 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 17 1 0 0 0 0
8 22 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 17 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 18 1 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 19 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,9bR)-6,7-dimethoxy-N-(2-methoxyethyl)-2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxamide
4.2 InChl
InChI=1S/C18H24N2O5S/c1-18(2)14(15(21)19-8-9-23-3)20-16(22)12-10(17(20)26-18)6-7-11(24-4)13(12)25-5/h6-7,14,17H,8-9H2,1-5H3,(H,19,21)/t14-,17-/m1/s1
4.3 InChlKey
FGRLZFFXDLDVAV-RHSMWYFYSA-N
4.4 Canonical SMILES
CC1([C@H](N2[C@H](S1)C3=C(C2=O)C(=C(C=C3)OC)OC)C(=O)NCCOC)C
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
