3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
0.4512 -3.3893 -0.3186 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6365 -1.8660 0.3418 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0154 1.7522 -0.7194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3653 1.6803 0.9375 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 -1.0692 -0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3888 -0.5821 -2.5111 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0056 -0.3376 2.0998 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0301 2.8841 1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5558 2.2977 -0.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3620 -1.3988 0.3498 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7682 -0.4891 -0.2406 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3287 -0.6040 -0.3555 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3325 0.6788 0.1703 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8542 0.5406 0.2512 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2410 -0.7441 0.9863 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2084 -1.8354 0.3945 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7480 -0.9800 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6268 -0.4886 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 -0.3677 0.9615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9697 -0.3437 -0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -0.2706 0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6709 2.7924 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2091 2.4764 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 -4.5439 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1933 -0.2818 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -0.1319 1.4386 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3239 -0.1407 -0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2062 -0.0666 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9324 3.8362 -1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 3.6278 1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5295 -1.2819 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8482 -1.3533 -2.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0740 -0.6904 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0177 0.8879 1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2177 0.4837 -0.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9116 -0.7027 2.0329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0932 -1.8216 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2700 -0.1662 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 -1.9277 1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1332 -4.3226 1.8334 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -4.5051 0.6532 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0447 -5.5598 0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2843 -0.3392 -2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8653 -0.0753 2.5169 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3091 -0.0875 -1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1022 0.0427 1.4234 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5401 3.4120 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4807 4.6690 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0155 4.2139 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8028 4.2254 1.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3386 4.2614 0.4767 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2061 3.2549 1.9337 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3079 -2.1866 -2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9213 -1.5196 -2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5803 -0.4102 -2.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 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 22 1 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
5 17 1 0 0 0 0
5 31 1 0 0 0 0
6 18 2 0 0 0 0
7 19 2 0 0 0 0
8 22 2 0 0 0 0
9 23 2 0 0 0 0
10 31 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 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 15 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 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 29 1 0 0 0 0
23 30 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 27 1 0 0 0 0
25 43 1 0 0 0 0
26 28 1 0 0 0 0
26 44 1 0 0 0 0
27 28 2 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
29 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 32 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 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-methylsulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H23NO9S/c1-10(23)28-9-15-17(29-11(2)24)18(30-12(3)25)16(21(31-15)32-4)22-19(26)13-7-5-6-8-14(13)20(22)27/h5-8,15-18,21H,9H2,1-4H3/t15-,16-,17-,18-,21+/m1/s1
4.3 InChlKey
QNHCRERIIKDXAI-PLQGUWCTSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)SC)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)SC)N2C(=O)C3=CC=CC=C3C2=O)OC(=O)C)OC(=O)C
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
