3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-0.9632 2.3555 0.7047 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.8304 0.5085 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4941 -2.7969 0.9179 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0187 -3.0946 -0.4275 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3843 0.4440 -0.7660 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 -0.1168 2.5032 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7566 -0.3252 -2.0298 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -0.2679 0.3263 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6054 -0.4085 0.6253 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1026 -1.7735 0.1264 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6229 -1.9008 0.2426 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4373 0.7286 0.0071 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3150 -0.6853 -0.3771 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8267 -0.7158 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7850 -0.1417 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3196 -0.2451 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0478 -0.0378 0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7666 -0.1003 -0.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1174 3.3746 -0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3365 0.1014 1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7591 -0.0269 -1.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9827 4.8337 0.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3588 0.1771 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0730 0.1138 -1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7289 -0.3893 1.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8009 -1.9675 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9042 -2.0076 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2778 0.7940 -1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 -0.6270 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0896 -0.7092 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2780 -1.5944 -0.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7612 -2.6621 1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8173 -2.9900 -1.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9122 3.2617 -1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1446 3.0506 -0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5566 0.1507 2.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5397 -0.0751 -2.8124 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9741 1.2168 -0.3415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2077 4.9879 1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9751 5.2132 -0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6861 5.4417 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3898 0.2870 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8876 0.1757 -2.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 15 2 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 21 2 0 0 0 0
19 22 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 24 1 0 0 0 0
21 37 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(2S,3R,4R,5S,6R)-2-ethylsulfanyl-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]isoindole-1,3-dione
4.2 InChl
InChI=1S/C16H19NO6S/c1-2-24-16-11(13(20)12(19)10(7-18)23-16)17-14(21)8-5-3-4-6-9(8)15(17)22/h3-6,10-13,16,18-20H,2,7H2,1H3/t10-,11-,12-,13-,16+/m1/s1
4.3 InChlKey
CRCVQBKFARVQFE-ZPFNRVMVSA-N
4.4 Canonical SMILES
CCSC1C(C(C(C(O1)CO)O)O)N2C(=O)C3=CC=CC=C3C2=O
4.5 lsomeric SMILES
CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)N2C(=O)C3=CC=CC=C3C2=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
