3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-1.1025 -2.2843 -1.5877 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.5500 0.0797 -0.4466 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0828 0.9389 -1.5777 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7968 -0.2938 1.8335 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -2.4314 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6981 2.4414 0.2219 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 2.4204 -0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7556 1.1587 3.2974 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8866 -2.2034 -1.7655 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4691 4.7057 -0.1755 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1520 -0.0108 -0.5153 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5509 0.6072 0.7503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3916 -1.2785 -0.9463 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0298 0.8418 0.6228 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0733 -1.2621 -0.4795 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2935 2.3044 0.3361 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7367 2.1160 -1.3577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3422 0.1124 3.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7116 -2.0845 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 -2.5827 -0.7329 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 3.0096 -2.5505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6677 -0.9246 4.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1596 3.7051 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0695 -3.2954 0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 -2.4843 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7556 -1.5294 -1.5738 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6553 3.6980 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1727 -2.3283 1.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0119 -1.3733 -0.9879 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 -1.7727 0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2097 -0.2187 -0.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0229 1.5397 1.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4302 -1.3477 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 0.5310 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1530 -1.7041 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 2.6177 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0769 2.9452 1.1442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 3.1926 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0537 2.5507 -3.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0655 3.9689 -2.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3021 -0.5928 5.0639 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1756 -1.8665 3.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7504 -1.0596 4.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1249 -3.4054 0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0014 -2.7120 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 -4.2901 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1186 -2.9291 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6111 -1.2115 -2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0104 4.7094 -0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9717 3.0360 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 3.3741 0.8195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3358 -2.6412 2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8277 -0.9402 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1985 -1.6514 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 11 1 0 0 0 0
3 17 1 0 0 0 0
4 12 1 0 0 0 0
4 18 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 20 2 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 24 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
23 27 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 28 1 0 0 0 0
25 47 1 0 0 0 0
26 29 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-phenylsulfanyloxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C20H24O9S/c1-11(21)25-10-16-17(26-12(2)22)18(27-13(3)23)19(28-14(4)24)20(29-16)30-15-8-6-5-7-9-15/h5-9,16-20H,10H2,1-4H3/t16-,17-,18+,19-,20+/m1/s1
4.3 InChlKey
JCKOUAWEMPKIAT-OBKDMQGPSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)SC2=CC=CC=C2)OC(=O)C)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)SC2=CC=CC=C2)OC(=O)C)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
