3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 65 0 1 0 0 0 0 0999 V2000
0.1903 2.7274 -0.7294 S 0 0 0 0 0 0 0 0 0 0 0 0
0.0238 0.0459 -0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1075 -0.2031 -0.3851 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9376 -1.4639 0.8494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0779 1.3185 0.8296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6548 -2.1060 -1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2060 2.1924 -0.3893 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0277 0.8724 -2.2110 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8506 -2.7584 0.8103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 2.3709 0.8169 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4417 -4.0054 -0.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8157 -0.1209 -0.9743 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9819 -1.3418 -0.5721 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1243 1.1948 -0.5927 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5527 -1.1959 -1.1147 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6966 1.1902 -1.1568 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3681 -2.3140 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4701 2.6442 -2.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1295 0.3362 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9390 -2.2037 1.4091 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1549 1.9299 1.4029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6046 1.7201 -1.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4231 0.1784 -0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7651 -2.2446 2.8971 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6083 -3.0319 -0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 1.9891 2.8889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9115 -2.6856 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2015 1.4191 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0792 0.8921 1.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 1.1617 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1024 0.1076 1.9669 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8605 1.1571 2.2552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3701 0.3771 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2478 -0.1500 1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9008 -0.1583 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4207 -2.2488 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6729 2.0407 -1.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5611 -1.1914 -2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7565 1.1391 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0227 -3.2874 -0.9589 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4600 -2.2968 0.4520 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0462 2.3466 -2.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8610 3.6612 -2.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3439 1.7273 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 0.6864 -1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6730 -0.8823 -0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2200 0.6869 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3461 0.6312 0.6160 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9636 -2.9416 3.1526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6973 -2.5782 3.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5355 -1.2473 3.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2393 1.0294 3.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6110 2.7730 3.3006 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9336 2.2442 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8525 -2.8952 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7110 -3.2869 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 -1.6323 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4690 1.5762 -1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0224 -0.3112 2.9665 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6924 2.2347 2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9829 0.6985 1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9509 0.7465 3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2634 0.1791 -0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0445 -0.7606 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 25 1 0 0 0 0
7 22 1 0 0 0 0
7 28 1 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 21 2 0 0 0 0
11 25 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 23 1 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 27 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
30 58 1 0 0 0 0
31 34 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 34 2 0 0 0 0
33 63 1 0 0 0 0
34 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-[2-(2-methylphenoxy)ethylsulfanyl]oxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C23H30O10S/c1-13-8-6-7-9-18(13)28-10-11-34-23-22(32-17(5)27)21(31-16(4)26)20(30-15(3)25)19(33-23)12-29-14(2)24/h6-9,19-23H,10-12H2,1-5H3/t19-,20+,21+,22+,23+/m0/s1
4.3 InChlKey
LKOCTMAGJHLDOO-VJFDXUIRSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1OCCS[C@@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
-
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
