3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
0.4502 -3.2001 -0.4049 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6367 -1.6912 0.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 1.9494 -0.6885 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3638 1.8410 0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1880 -0.8774 -0.3931 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3893 -0.3447 -2.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0060 -0.2050 2.0824 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0322 3.0413 1.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5540 2.5016 -0.9003 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 -1.2220 0.3085 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7687 -0.3030 -0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3291 -0.4147 -0.3783 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3315 0.8562 0.1764 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8533 0.7170 0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2407 -0.5839 0.9598 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2086 -1.6625 0.3434 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7479 -0.8190 0.9516 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6273 -0.2784 -1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 -0.2094 0.9437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 -0.1469 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 -0.1052 0.6042 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3825 -4.3792 0.6791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6730 2.9764 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2072 2.6538 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1939 -0.0713 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9560 0.0143 1.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0221 -5.8019 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3245 0.0509 -0.5973 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2068 0.0930 0.8071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9350 4.0435 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6624 3.7858 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5295 -1.0853 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8481 -1.1232 -2.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0744 -0.4767 -1.4458 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0188 1.0419 1.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2167 0.6838 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9112 -0.5665 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0929 -1.6729 1.3964 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9695 -1.7778 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2695 -0.0169 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4669 -4.2547 0.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 -4.1931 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2849 -0.1042 -2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8659 0.0464 2.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3301 -6.0328 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0545 -5.9825 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5316 -6.5076 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3097 0.1140 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1029 0.1881 1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 3.6374 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4838 4.8655 -0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0127 4.4306 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8000 4.3755 1.4543 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3352 4.4333 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 3.3935 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5794 -0.1696 -2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9214 -1.2855 -2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3085 -1.9465 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 22 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 17 1 0 0 0 0
5 32 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 23 2 0 0 0 0
9 24 2 0 0 0 0
10 32 2 0 0 0 0
11 12 1 0 0 0 0
11 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
21 26 2 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 30 1 0 0 0 0
24 31 1 0 0 0 0
25 28 1 0 0 0 0
25 43 1 0 0 0 0
26 29 1 0 0 0 0
26 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
28 29 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 33 1 0 0 0 0
33 56 1 0 0 0 0
33 57 1 0 0 0 0
33 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-ethylsulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C22H25NO9S/c1-5-33-22-17(23-20(27)14-8-6-7-9-15(14)21(23)28)19(31-13(4)26)18(30-12(3)25)16(32-22)10-29-11(2)24/h6-9,16-19,22H,5,10H2,1-4H3/t16-,17-,18-,19-,22+/m1/s1
4.3 InChlKey
ZGCHNHSVSFNZPW-UGVAJALESA-N
4.4 Canonical SMILES
CCSC1C(C(C(C(O1)COC(=O)C)OC(=O)C)OC(=O)C)N2C(=O)C3=CC=CC=C3C2=O
4.5 lsomeric SMILES
CCS[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)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
