3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-5.2454 1.4653 -0.6511 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9565 -3.4202 -0.6689 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7259 0.2621 -0.5025 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6214 -0.0698 1.5416 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2885 -1.1989 1.0191 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3072 0.4328 -1.3617 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6346 -1.9795 1.0391 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4660 1.5313 -2.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6884 -2.0754 0.5746 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2856 -0.2394 0.6965 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1181 -0.1404 -0.8230 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9761 -0.6318 1.3783 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9016 0.7310 -1.1734 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8507 0.2965 0.9212 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6002 0.7178 -2.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4756 0.6870 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 0.1505 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7164 1.0043 0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4010 2.0457 1.5355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7185 -1.2144 0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 2.3693 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8669 0.4679 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 2.8852 1.2479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9413 -0.8908 -0.5749 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8691 -1.7302 -0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1738 -1.4560 -1.2174 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 0.7254 1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0183 -1.1442 -1.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0817 -0.6131 2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0719 1.7741 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1201 1.3157 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 -0.2954 -3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 1.1052 -3.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3667 -1.2271 1.9880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3882 1.3382 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -1.9983 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2894 1.5048 -3.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 2.4712 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4296 3.0702 0.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4167 3.9416 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2795 -1.0586 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2120 -2.5430 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0632 -1.1913 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9416 -2.9679 0.2826 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 25 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 12 1 0 0 0 0
7 36 1 0 0 0 0
8 15 1 0 0 0 0
8 37 1 0 0 0 0
9 20 1 0 0 0 0
9 44 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 1 0 0 0 0
19 38 1 0 0 0 0
20 25 2 0 0 0 0
21 23 2 0 0 0 0
21 39 1 0 0 0 0
22 24 2 0 0 0 0
23 40 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5S,6R)-2-(5,7-dichloro-8-hydroxy-6-methylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C17H18Cl2O7/c1-6-11(18)7-3-2-4-8(10(7)14(22)12(6)19)25-17-16(24)15(23)13(21)9(5-20)26-17/h2-4,9,13,15-17,20-24H,5H2,1H3/t9-,13-,15+,16+,17-/m1/s1
4.3 InChlKey
FARVADBFLOKZOE-LIWZRNGRSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C(=CC=C2)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=C1Cl)O)Cl
4.5 lsomeric SMILES
-
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
