3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-7.1598 -1.1281 -0.5660 Br 0 0 0 0 0 0 0 0 0 0 0 0
1.5804 -0.3664 0.1592 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5295 1.6987 0.4309 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 1.3110 0.6369 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9895 2.9959 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0321 -1.3018 -0.6082 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 -3.3567 -0.5293 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4577 -2.8513 0.7338 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1545 0.8830 -0.1022 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9200 1.6438 0.3828 C 0 0 2 0 0 0 0 0 0 0 0 0
3.9965 -0.6241 0.1013 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6355 1.0208 -0.1641 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6491 -1.1019 -0.4257 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3745 -2.5070 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7184 1.2716 0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5904 0.7851 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1041 1.3264 -1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8745 0.3419 0.6802 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2733 0.3954 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3761 0.8905 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -0.1530 1.6408 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5575 -0.0478 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0437 -0.5892 1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4357 -0.5369 -0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3582 1.1213 -1.1536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8943 1.6720 1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1156 -0.8712 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6013 1.1546 -1.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 -1.0576 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 0.8034 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8222 3.3712 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9380 -1.0911 -1.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2666 0.7504 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4407 1.7206 -2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6628 0.9446 -2.6853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1243 -4.2853 -0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4863 -0.2030 2.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8700 -0.0091 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7162 -0.9672 2.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 12 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 11 1 0 0 0 0
6 32 1 0 0 0 0
7 14 1 0 0 0 0
7 36 1 0 0 0 0
8 14 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 14 1 0 0 0 0
13 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 20 2 0 0 0 0
17 34 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
20 35 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 24 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,4S,5R,6S)-6-(6-bromonaphthalen-2-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
4.2 InChl
InChI=1S/C16H15BrO7/c17-9-3-1-8-6-10(4-2-7(8)5-9)23-16-13(20)11(18)12(19)14(24-16)15(21)22/h1-6,11-14,16,18-20H,(H,21,22)/t11-,12-,13+,14-,16+/m0/s1
4.3 InChlKey
TYDGGWYIJKMLEO-JHZZJYKESA-N
4.4 Canonical SMILES
C1=CC2=C(C=CC(=C2)Br)C=C1OC3C(C(C(C(O3)C(=O)O)O)O)O
4.5 lsomeric SMILES
C1=CC2=C(C=CC(=C2)Br)C=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)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
