3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 71 0 1 0 0 0 0 0999 V2000
7.5494 0.3987 -2.5368 Cl 0 0 0 0 0 0 0 0 0 0 0 0
11.9285 -0.3332 0.5134 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.2922 -2.2270 2.2286 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 0.1329 -2.0899 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7866 0.5306 0.6039 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 -1.9683 -0.4811 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7798 -0.1535 -1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1167 -0.8915 -0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4794 1.9790 -0.0629 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5163 -1.2290 -0.1829 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5352 -3.8931 -1.6419 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1051 0.7623 0.9501 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6415 1.1026 0.1533 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7326 0.3882 1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8517 2.0302 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3231 -1.0568 1.2420 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6231 -0.0215 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3315 3.0972 -1.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9013 3.2909 -0.5529 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -2.5200 -0.8349 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.0600 -3.6671 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8034 -3.7549 1.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1589 1.6291 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8652 -2.7507 -0.9517 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1330 2.7008 -0.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 2.1909 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 1.5726 -0.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1960 2.3330 1.4557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 1.0963 -0.5762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0899 1.8569 1.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8189 1.2387 0.6947 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 0.1201 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2936 -0.2461 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4758 -0.7523 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2585 -0.1696 -1.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0701 -1.2057 1.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6356 -0.0404 -0.8895 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4469 -1.0764 1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2297 -0.4938 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7655 0.4353 1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1008 0.8514 2.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7270 1.5134 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1468 2.5126 0.8740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2698 -1.2027 1.4913 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9142 4.0218 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3497 2.7269 -2.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2594 3.6510 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8464 3.9920 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7314 -2.4377 -1.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8071 -4.6329 -0.5753 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1408 -3.5443 -0.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3810 -4.5814 1.8052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7466 -3.9544 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1988 3.0120 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3424 3.5802 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2290 -4.5004 -2.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5640 -4.1512 -1.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 1.4539 -1.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7548 2.8110 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7634 0.6292 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 1.9738 2.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4405 0.9045 1.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0922 -0.9265 1.5594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7572 0.6745 1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4749 -1.6692 1.8861 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2474 0.4140 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8966 -1.4357 2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 39 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 17 2 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 32 2 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
9 23 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 24 1 0 0 0 0
11 56 1 0 0 0 0
11 57 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 62 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 24 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
25 26 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 58 1 0 0 0 0
28 30 2 0 0 0 0
28 59 1 0 0 0 0
29 31 2 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
32 33 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 35 2 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
36 38 2 0 0 0 0
36 65 1 0 0 0 0
37 39 2 0 0 0 0
37 66 1 0 0 0 0
38 39 1 0 0 0 0
38 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,7R,8aR)-1'-[2-[4-[[2-(2,4-dichlorophenoxy)acetyl]amino]phenyl]acetyl]-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-4-carboxamide
4.2 InChl
InChI=1S/C27H28Cl2N4O5S/c28-17-4-7-21(19(29)13-17)38-15-22(34)31-18-5-2-16(3-6-18)12-23(35)32-10-1-9-27(32)14-24-33(26(27)37)20(25(30)36)8-11-39-24/h2-7,13,20,24H,1,8-12,14-15H2,(H2,30,36)(H,31,34)/t20-,24-,27-/m1/s1
4.3 InChlKey
HBLHLJXFIPCEMW-ZJSFPPFMSA-N
4.4 Canonical SMILES
C1CC2(CC3N(C2=O)C(CCS3)C(=O)N)N(C1)C(=O)CC4=CC=C(C=C4)NC(=O)COC5=C(C=C(C=C5)Cl)Cl
4.5 lsomeric SMILES
C1C[C@]2(C[C@@H]3N(C2=O)[C@H](CCS3)C(=O)N)N(C1)C(=O)CC4=CC=C(C=C4)NC(=O)COC5=C(C=C(C=C5)Cl)Cl
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
