3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-1.6359 0.5994 0.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5658 -1.3814 0.8652 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3406 -1.1307 0.6367 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0534 1.3398 -0.8365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9433 -2.8118 0.3091 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1991 3.0861 -0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5111 0.7157 2.1729 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9777 -0.9324 -2.2924 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5310 0.3214 -0.3721 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1499 -0.7543 -0.0569 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0391 0.7697 -0.0134 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9429 -1.4162 0.6080 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6665 1.2289 -0.5110 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6310 -0.8182 0.1001 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4893 2.7372 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6985 -0.9591 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.1615 -0.7228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4714 -0.3302 1.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7606 0.1006 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4916 -0.7308 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2708 -0.0998 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4041 2.1347 2.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7447 0.0983 -3.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5928 -0.6053 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2663 -1.1109 -1.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2141 1.1187 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0127 -1.3254 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5235 0.9703 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4945 -1.0787 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5614 3.0512 0.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2292 3.2898 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0857 -0.6842 0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9019 1.0416 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -2.9139 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5506 2.5835 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6118 -1.6685 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -0.1753 2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3776 2.4264 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7170 2.6080 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0646 2.4755 3.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2085 1.0360 -2.9281 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6706 0.2435 -3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1954 -0.2070 -4.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4544 -1.4998 -0.7723 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6542 -0.8826 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5310 -0.1241 -0.4466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 32 1 0 0 0 0
4 11 1 0 0 0 0
4 33 1 0 0 0 0
5 12 1 0 0 0 0
5 34 1 0 0 0 0
6 15 1 0 0 0 0
6 35 1 0 0 0 0
7 19 1 0 0 0 0
7 22 1 0 0 0 0
8 20 1 0 0 0 0
8 23 1 0 0 0 0
9 21 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
22 38 1 0 0 0 0
22 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
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(3,4,5-trimethoxyphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C15H22O9/c1-20-8-4-7(5-9(21-2)14(8)22-3)23-15-13(19)12(18)11(17)10(6-16)24-15/h4-5,10-13,15-19H,6H2,1-3H3/t10-,11-,12+,13-,15-/m1/s1
4.3 InChlKey
NBLLRWANAFOKON-ZHZXCYKASA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1OC)OC)OC2C(C(C(C(O2)CO)O)O)O
4.5 lsomeric SMILES
COC1=CC(=CC(=C1OC)OC)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)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
