3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-6.5435 -1.3947 0.8620 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.5918 -1.4192 0.9585 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5358 -1.1723 -0.1896 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.0821 1.7873 0.1231 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2760 -1.8426 -0.1769 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1674 0.2485 0.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0399 -0.2579 -0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8982 1.3072 0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3940 -0.1405 -0.4475 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1291 0.6835 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8744 -0.1814 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6595 0.7170 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6066 0.6443 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8889 -0.1828 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3542 -0.2254 -0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 0.5754 -0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4025 0.1074 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2759 1.2193 0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.0423 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0437 2.4608 0.4407 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1602 -0.4837 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5909 -2.4079 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3622 -0.6610 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1392 1.1962 0.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 1.4695 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 -0.6455 -1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 -0.9934 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7176 1.3824 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6393 1.3688 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6478 1.1322 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5542 1.4446 -0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7931 0.3895 -0.1026 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0349 -0.6909 -1.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3849 -1.0015 0.5300 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3118 -0.7233 -1.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8917 -1.2512 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7161 2.6607 -0.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3768 3.3227 0.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6393 2.3863 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0926 -2.2446 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1688 -1.9690 -1.0266 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4960 -3.4834 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
2 14 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 16 2 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 21 2 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 17 2 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 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
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[5-[(3R)-dithiolan-3-yl]pentanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
4.2 InChl
InChI=1S/C14H20N2O3S3/c1-9-12(13(18)19-2)21-14(15-9)16-11(17)6-4-3-5-10-7-8-20-22-10/h10H,3-8H2,1-2H3,(H,15,16,17)/t10-/m1/s1
4.3 InChlKey
KZNSQZFKQXWMTP-SNVBAGLBSA-N
4.4 Canonical SMILES
CC1=C(SC(=N1)NC(=O)CCCC[C@@H]2CCSS2)C(=O)OC
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
