3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 44 0 1 0 0 0 0 0999 V2000
1.7880 -1.8066 -0.2985 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.7825 0.4845 -0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4912 -2.1311 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6667 -0.7110 -0.0195 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0660 2.0955 -0.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4684 2.2637 0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4295 -0.9382 -0.0182 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8073 -2.2174 -1.6889 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9303 -2.7689 0.7778 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3213 -1.1857 0.1527 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4059 -0.1161 0.2964 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9188 -0.5654 0.2142 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1467 1.0439 -0.6627 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7090 1.5550 -0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8262 -1.5887 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1283 2.7256 0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0972 -0.6360 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6745 -0.4495 1.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5258 0.0771 -1.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 1.2013 0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7088 0.4756 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 1.0021 -1.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2578 2.1902 0.3124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4539 -1.7187 -0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4775 0.2421 1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7273 -0.1568 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 0.7020 -1.6873 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5549 2.2688 -1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9531 -1.9971 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8529 -2.4098 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3229 -2.6075 1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8725 -1.3547 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 2.4362 0.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 3.3459 1.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8795 3.3414 -0.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4215 1.8961 0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3394 -0.9985 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0735 -0.0561 -2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1617 0.6220 2.2440 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8965 1.5618 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1488 3.0167 -0.3981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2611 2.6292 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2229 1.7036 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 2 0 0 0 0
1 9 2 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 10 1 0 0 0 0
3 31 1 0 0 0 0
4 11 1 0 0 0 0
4 32 1 0 0 0 0
5 13 1 0 0 0 0
5 33 1 0 0 0 0
6 14 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 21 1 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 4-methylbenzenesulfonate
4.2 InChl
InChI=1S/C14H20O8S/c1-8-3-5-9(6-4-8)23(18,19)21-7-10-11(15)12(16)13(17)14(20-2)22-10/h3-6,10-17H,7H2,1-2H3/t10-,11-,12+,13-,14+/m1/s1
4.3 InChlKey
DBMMVDKCWRGJEG-RGDJUOJXSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)S(=O)(=O)OCC2C(C(C(C(O2)OC)O)O)O
4.5 lsomeric SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC)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
