3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 71 0 1 0 0 0 0 0999 V2000
5.1006 0.2363 1.9236 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.9017 0.8166 -0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0962 1.8379 0.8688 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1675 -0.7515 0.1903 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 -1.6844 -0.3570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 0.7968 1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2987 2.0977 -1.8135 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5753 0.3158 -1.9015 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3080 -2.0520 -1.1828 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0673 4.3130 0.6383 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 -2.3072 2.6786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3584 -2.1426 1.6210 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7246 -1.2054 -1.3413 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9501 0.9498 -1.6200 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2995 -1.4478 -0.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8237 0.6962 -0.0634 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9221 -0.4476 -0.5331 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3822 -0.5012 0.2681 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0368 2.0070 0.0150 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1578 0.5658 -0.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0298 0.8845 0.3643 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.2532 0.7277 -1.4146 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.6142 0.3230 -0.8493 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.5470 -1.0541 -0.1883 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.4046 -1.0835 0.8330 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8700 3.1475 0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2319 -2.4572 1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2089 -2.1863 0.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0488 1.8709 1.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1781 1.7973 2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0213 -3.1102 -0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1377 0.6781 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0587 -0.4774 0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9424 -0.1267 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6225 -1.0266 -2.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1820 0.4552 0.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7210 -0.3500 -1.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1642 -0.8609 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6851 2.3123 -0.9799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 1.3020 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3757 1.2006 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0180 0.1497 -2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9469 1.0713 -0.1192 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5066 -1.2960 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5884 -0.3407 1.6208 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 2.9202 1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7486 3.3532 -0.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3078 -1.5280 -1.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8297 -1.7797 0.5869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6758 -3.1394 0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2018 -2.8985 1.7208 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4994 2.6344 -1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4270 0.0459 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3966 -1.9502 -1.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4385 1.8490 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5210 2.8224 1.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6160 5.0244 1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4120 -3.1930 3.0681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7573 1.8170 3.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 2.6503 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -2.5344 -1.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7595 -3.6363 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 -3.8429 -0.9413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5057 0.9322 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7325 1.5623 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4665 -1.3579 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7118 -0.7309 0.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1839 -1.9549 -2.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3275 -0.2177 -2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0618 -0.8188 -3.3578 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 32 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 20 1 0 0 0 0
4 25 1 0 0 0 0
5 17 1 0 0 0 0
5 49 1 0 0 0 0
6 21 1 0 0 0 0
6 29 1 0 0 0 0
7 22 1 0 0 0 0
7 52 1 0 0 0 0
8 23 1 0 0 0 0
8 53 1 0 0 0 0
9 24 1 0 0 0 0
9 54 1 0 0 0 0
10 26 1 0 0 0 0
10 57 1 0 0 0 0
11 27 1 0 0 0 0
11 58 1 0 0 0 0
12 28 2 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 34 2 0 0 0 0
15 18 1 0 0 0 0
15 28 1 0 0 0 0
15 48 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 21 1 0 0 0 0
18 38 1 0 0 0 0
19 26 1 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 27 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
31 61 1 0 0 0 0
31 62 1 0 0 0 0
31 63 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 34 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
35 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyethylsulfanyl]propanoate
4.2 InChl
InChI=1S/C20H35NO13S/c1-9(24)21-13-15(27)18(34-20-17(29)16(28)14(26)10(7-22)32-20)11(8-23)33-19(13)31-4-6-35-5-3-12(25)30-2/h10-11,13-20,22-23,26-29H,3-8H2,1-2H3,(H,21,24)/t10-,11-,13-,14+,15-,16+,17-,18-,19-,20+/m1/s1
4.3 InChlKey
SOTZBTNFTFOSAI-DWCRUEOISA-N
4.4 Canonical SMILES
CC(=O)NC1C(C(C(OC1OCCSCCC(=O)OC)CO)OC2C(C(C(C(O2)CO)O)O)O)O
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OCCSCCC(=O)OC)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)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
