3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 57 0 1 0 0 0 0 0999 V2000
-1.4278 -2.6347 -0.7196 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.8768 -0.0431 -0.3679 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 -0.4737 -0.2028 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 2.0193 0.6905 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5085 -2.7382 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2248 2.2961 0.1341 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 3.4958 -1.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 -2.9595 -1.3115 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5223 4.3904 -0.7945 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8871 -0.3672 0.3346 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2927 0.9909 -0.0404 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0521 -1.5194 -0.2329 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2026 1.0333 0.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4343 -1.3236 0.0817 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8468 2.3323 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1481 0.2128 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0476 3.2277 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5405 -3.3541 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0761 -2.1767 -0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5123 -0.3138 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7636 4.2055 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9559 3.3972 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 -4.6133 0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3934 -2.1244 1.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0458 -1.8718 -1.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 3.2193 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6804 -1.7673 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3328 -1.5146 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5182 0.4371 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6501 -1.4624 0.6006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9315 -0.4794 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4504 1.1212 -1.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1811 -1.5389 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3716 0.9457 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5955 -1.4076 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 2.4356 -1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4227 3.1968 0.3260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1241 1.2815 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9549 0.0609 1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6891 -1.3717 0.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 3.8525 1.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 5.1736 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2115 4.3344 1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2390 -4.3741 1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 -5.1045 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0562 -5.2938 0.4497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6579 -2.3672 1.9160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 -1.9063 -2.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8053 2.3388 -0.3188 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9639 4.0971 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4570 3.1182 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9282 -1.7285 2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0879 -1.2766 -1.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4885 -0.0061 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3959 1.4976 -0.3454 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6522 -1.1843 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 19 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 11 1 0 0 0 0
4 17 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
6 15 1 0 0 0 0
6 22 1 0 0 0 0
7 17 2 0 0 0 0
8 18 2 0 0 0 0
9 22 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
20 29 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 26 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 30 2 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-6-phenylsulfanyl-4-prop-2-enoxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C21H26O8S/c1-5-11-25-19-18(27-14(3)23)17(12-26-13(2)22)29-21(20(19)28-15(4)24)30-16-9-7-6-8-10-16/h5-10,17-21H,1,11-12H2,2-4H3/t17-,18-,19+,20-,21+/m1/s1
4.3 InChlKey
AEZBNOXQHIZNTR-ADAARDCZSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)SC2=CC=CC=C2)OC(=O)C)OCC=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)OCC=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
