3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
2.1345 3.1237 -2.2255 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9829 -0.8122 -0.8293 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8703 -0.8979 1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9273 1.6244 1.9465 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7305 1.2205 1.4936 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3149 -1.4850 0.5492 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4842 -3.1887 -2.0828 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1934 -1.6790 0.7139 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 -0.0320 0.2276 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4531 0.9377 0.8104 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7453 0.2230 1.2130 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.2427 -0.6724 0.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1221 -1.5797 -0.4357 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2486 0.7672 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5669 -2.3833 -1.6550 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1482 1.1159 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2981 1.1465 -1.7257 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9027 1.8436 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9178 -1.8025 0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2473 1.8741 -2.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8531 2.2227 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 2.1984 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1671 1.1618 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0333 0.0002 1.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3179 1.3689 -0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0504 -0.9544 1.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3350 0.4144 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2013 -0.7472 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9782 -1.7916 -0.4724 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4706 -3.2170 -0.6043 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 1.7048 0.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6082 -0.3452 2.1401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6360 -0.0510 -0.7354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8172 -2.2950 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8347 -1.7182 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4172 -3.0311 -1.4218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6241 2.2168 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8854 1.7311 0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1132 0.8544 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9762 -2.0404 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1487 0.9018 -2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3097 -2.3729 -0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0379 -1.3495 0.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6945 -2.5307 1.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3024 2.1649 -3.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7867 -3.6867 -2.8612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4676 3.1880 0.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7176 2.3295 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1459 -0.1735 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 2.2772 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9410 -1.8569 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2275 0.6286 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8325 -1.1092 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3938 -1.5612 -1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6270 -3.9132 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0622 -3.5031 0.2715 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0865 -3.3373 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 19 1 0 0 0 0
4 10 1 0 0 0 0
4 37 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 40 1 0 0 0 0
7 15 1 0 0 0 0
7 46 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 13 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 16 2 0 0 0 0
14 17 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 18 1 0 0 0 0
16 39 1 0 0 0 0
17 20 2 0 0 0 0
17 41 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
29 30 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)-2-methoxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C22H27ClO7/c1-3-29-16-7-4-13(5-8-16)10-14-11-15(6-9-17(14)23)22(28-2)21(27)20(26)19(25)18(12-24)30-22/h4-9,11,18-21,24-27H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
4.3 InChlKey
GKTWLVVOULBRDU-BDHVOXNPSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3(C(C(C(C(O3)CO)O)O)O)OC)Cl
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC)Cl
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
