3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
-2.8582 1.2285 2.2993 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6056 1.2222 -2.1255 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2334 -0.3972 -0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1407 -0.8444 0.7820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 -2.3194 -1.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2556 -1.8830 -0.1290 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6961 0.7144 -0.1097 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6282 1.2278 -0.1519 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3357 1.9048 0.0241 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3040 1.8333 1.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6260 3.3619 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4081 0.7859 1.3079 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6921 1.2704 -0.9059 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7873 3.2496 -1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6058 2.1129 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7870 -0.0941 -0.6366 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1106 0.1069 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0218 0.0109 1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9295 -0.0684 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3228 -1.5202 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6406 -1.7177 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1083 -1.8756 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4686 -1.8684 1.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 -2.7265 -0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 -3.7145 -1.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7253 2.8137 1.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4171 1.5794 2.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9536 3.9486 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 3.8678 -0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 -0.1840 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4181 2.9823 -2.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 4.1770 -1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1875 1.5841 -1.5416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2847 2.4665 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9138 0.1692 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8598 -0.6125 -0.2508 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5042 1.0990 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 0.1978 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7094 -0.9914 1.9330 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4955 -2.8667 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -1.7207 -1.1109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7266 -1.1210 0.4657 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8538 -0.9882 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0205 -2.7443 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4371 -2.0150 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6543 -2.4384 -1.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 -3.7208 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7693 -2.8615 0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0384 -3.8807 -1.8019 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7773 -4.2381 -1.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 -4.1036 -0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 13 2 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 19 2 0 0 0 0
5 20 1 0 0 0 0
5 25 1 0 0 0 0
6 20 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 20 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-O'-tert-butyl 4-O-methyl (4R,7R,8aR)-6-oxospiro[3,4,8,8a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazine-7,2'-pyrrolidine]-1',4-dicarboxylate
4.2 InChl
InChI=1S/C17H26N2O5S/c1-16(2,3)24-15(22)18-8-5-7-17(18)10-12-19(14(17)21)11(6-9-25-12)13(20)23-4/h11-12H,5-10H2,1-4H3/t11-,12-,17-/m1/s1
4.3 InChlKey
NPBOEBYKTZRFHL-PSTGCABASA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC12CC3N(C2=O)C(CCS3)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@]12C[C@@H]3N(C2=O)[C@H](CCS3)C(=O)OC
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
