3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
2.0101 -0.0704 -2.9536 S 0 0 0 0 0 0 0 0 0 0 0 0
0.8768 1.6430 1.4140 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2106 -1.0155 -0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7539 0.0588 1.8234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2069 0.1037 -0.1204 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7822 -0.5291 1.7567 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1375 -2.0842 1.4875 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2013 1.2697 -0.2013 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9067 -0.3846 -0.2314 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7337 1.2891 -0.2540 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3911 2.7647 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1283 0.3827 -1.3226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5760 3.5288 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7516 2.6209 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3971 0.4562 -1.3170 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2299 0.9058 1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9785 0.1188 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3573 -0.2687 -0.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1163 -0.7937 -1.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7890 -0.0271 -2.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9240 -2.2556 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 -1.0743 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4620 1.3790 2.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 -2.2653 1.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -2.3729 -1.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8908 -3.3797 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3842 2.9482 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5570 3.1583 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5314 0.7023 -2.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4119 -0.6685 -1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 4.5275 -0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4569 3.6333 1.1370 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1232 2.7794 -1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5843 2.7302 0.4391 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7359 1.4888 -1.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6543 -1.3554 -0.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6140 0.7799 0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1959 -0.7217 -1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9123 -1.8638 -1.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 1.0182 -2.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3276 -0.4630 -3.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8413 1.8207 3.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5830 0.3044 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 1.8483 2.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6756 -1.6595 1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1861 -1.9063 2.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1049 -3.2838 1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2629 -2.0716 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 -1.7798 -1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1367 -3.4103 -1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 -3.2671 0.8645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2543 -3.3465 -0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3617 -4.3665 0.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 -1.0423 2.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 20 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 16 2 0 0 0 0
5 17 2 0 0 0 0
6 22 1 0 0 0 0
6 54 1 0 0 0 0
7 22 2 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 17 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
21 26 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R)-2-[[(2R)-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]-1,3-thiazinane-4-carboxylic acid
4.2 InChl
InChI=1S/C17H28N2O6S/c1-16(2,3)25-15(23)19-8-5-7-17(19,14(22)24-4)10-12-18-11(13(20)21)6-9-26-12/h11-12,18H,5-10H2,1-4H3,(H,20,21)/t11-,12?,17-/m1/s1
4.3 InChlKey
COMBKUGHLASPKB-PLCQNAAUSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC1(CC2NC(CCS2)C(=O)O)C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CCC[C@@]1(CC2N[C@H](CCS2)C(=O)O)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
