3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.2091 1.2316 0.2090 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 1.0588 0.9751 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0512 -2.9384 -0.0757 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8460 -1.2587 -1.5041 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1845 2.7759 -0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3644 -1.2919 0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3675 -0.2847 -0.0972 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0487 -1.0199 0.9883 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8571 -1.5286 -0.2090 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2277 -0.8602 -0.2830 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1450 0.4981 1.2020 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0722 0.6613 -0.2356 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4178 1.3807 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1360 -0.2685 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8743 0.9997 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3289 0.8447 -0.9555 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3769 -1.5371 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3152 -1.3818 -1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 -1.2123 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1126 0.7216 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4774 1.0189 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 -2.2401 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0337 1.1079 0.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 1.1534 -1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5508 -3.0989 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3128 -0.9109 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0525 3.2134 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 1.3507 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8470 1.7627 0.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9312 0.5084 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4413 0.1047 -1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7364 1.7967 -1.3095 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 27 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 14 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 17 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
10 12 1 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 21 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR,5R,6S,7R,7aR)-2-ethylimino-5-(hydroxymethyl)-1,3a,5,6,7,7a-hexahydropyrano[3,2-d][1,3]thiazole-6,7-diol
4.2 InChl
InChI=1S/C9H16N2O4S/c1-2-10-9-11-5-7(14)6(13)4(3-12)15-8(5)16-9/h4-8,12-14H,2-3H2,1H3,(H,10,11)/t4-,5-,6-,7-,8-/m1/s1
4.3 InChlKey
PPAIMZHKIXDJRN-FMDGEEDCSA-N
4.4 Canonical SMILES
CCN=C1NC2C(C(C(OC2S1)CO)O)O
4.5 lsomeric SMILES
CCN=C1N[C@@H]2[C@H]([C@@H]([C@H](O[C@@H]2S1)CO)O)O
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
