3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
-3.7521 -0.3933 0.4440 S 0 0 2 0 0 0 0 0 0 0 0 0
-5.6628 -2.6567 -0.0869 S 0 0 1 0 0 0 0 0 0 0 0 0
-2.4240 3.4542 -1.7697 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 -0.2500 1.8853 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0831 2.1857 1.7481 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6026 -3.5365 -0.6808 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0468 1.8320 -0.9289 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5848 -1.9938 -1.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2915 1.4050 -0.0747 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6823 -1.9496 0.2341 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3192 -0.0740 -0.9906 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5250 2.0895 0.2365 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7278 1.2880 -0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5019 3.5031 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2267 -0.9340 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1651 1.5176 0.7225 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 0.7225 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2888 -0.0274 0.3743 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5667 -1.3018 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1411 0.7203 0.8362 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2333 0.6724 -0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0981 -2.7241 -1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7498 -2.1637 1.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5993 -1.3855 -0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5908 2.1822 1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6924 1.1755 -1.3535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6645 1.7878 0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6380 4.0659 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4123 4.0457 -0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2471 0.8716 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0676 -0.2908 -0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0269 -0.8528 -1.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 0.1429 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4176 4.3733 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2992 1.3146 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 -2.9087 0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5204 -3.7308 -1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7933 -2.4998 -2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8480 -2.0038 -0.8521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3779 -3.0467 1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8839 -1.6396 2.0667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3617 -2.4996 2.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 0.3788 -1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
1 13 1 0 0 0 0
1 15 1 0 0 0 0
2 6 2 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 14 1 0 0 0 0
3 34 1 0 0 0 0
5 16 2 0 0 0 0
7 21 2 0 0 0 0
8 24 2 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
10 36 1 0 0 0 0
11 21 1 0 0 0 0
11 24 1 0 0 0 0
11 43 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 23 1 0 0 0 0
20 35 1 0 0 0 0
22 37 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
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[(2S)-1-hydroxy-3-[(R)-[(R)-methylsulfinyl]methylsulfinyl]propan-2-yl]-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
4.2 InChl
InChI=1S/C13H19N3O6S2/c1-8-10(12(19)16-13(20)14-8)3-4-11(18)15-9(5-17)6-24(22)7-23(2)21/h3-4,9,17H,5-7H2,1-2H3,(H,15,18)(H2,14,16,19,20)/b4-3+/t9-,23+,24+/m0/s1
4.3 InChlKey
ZIMCIWWBWLSQCN-VKTUOGNUSA-N
4.4 Canonical SMILES
CC1=C(C(=O)NC(=O)N1)/C=C/C(=O)N[C@@H](CO)C[S@@](=O)C[S@](=O)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
