3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-1.9720 3.8665 0.8183 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.3966 -1.0916 -0.0463 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7394 -0.2637 0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5284 1.0998 -1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4108 -1.5513 -2.1804 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4349 -3.0778 1.8658 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6963 -1.8931 -0.2265 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1327 -0.1914 -0.3230 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9520 0.7829 -0.2520 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6914 -1.5889 -0.7778 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7812 0.1618 0.5280 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4216 -2.0922 -0.0737 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5820 1.0904 0.5924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6730 -2.6612 1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5951 1.0246 -0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4672 2.0097 1.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5068 1.8777 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3654 2.8629 1.6948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5430 1.7748 -1.4039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6217 2.7968 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6530 0.7941 -1.0897 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4417 -0.5750 -1.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8872 1.2601 -0.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4644 -1.4780 -0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9100 0.3572 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6987 -1.0119 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6255 -1.5169 0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1514 -2.7661 1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8828 0.1889 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2558 1.7201 0.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5086 -2.3048 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0894 -0.0278 1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9849 -2.9027 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1028 -1.9257 2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3461 -3.5230 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0411 0.6305 1.1978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 1.5162 -2.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2314 -2.4622 -2.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6861 0.3189 -1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2306 2.0722 2.4061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 3.5737 2.5138 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0674 1.4621 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9605 2.7570 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6180 -3.4476 2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4884 -0.9539 -1.6107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 2.3228 -0.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 -2.5433 -1.0930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8651 0.7631 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1553 -0.8983 1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4545 -0.9656 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3316 -3.3357 1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8765 -2.5148 2.2428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6325 -3.4250 0.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 36 1 0 0 0 0
4 9 1 0 0 0 0
4 37 1 0 0 0 0
5 10 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 44 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 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 2 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
JVHXJTBJCFBINQ-YMQHIKHWSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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
