3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
1.2279 0.4414 0.2726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2711 -1.2795 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9898 -0.4833 -1.0908 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6786 1.1689 1.2606 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8227 -2.4732 -1.2477 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 2.2359 2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7357 -1.0868 1.3406 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8741 -0.5687 -0.2031 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6192 0.8248 0.3716 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6541 -1.0839 -0.9670 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2899 0.8651 1.1291 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3734 -0.9123 -0.1502 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9575 2.2735 1.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9728 -1.1967 -0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7194 -0.0102 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4847 -2.3144 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0033 0.0433 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2200 1.1244 -1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7472 -2.2617 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5028 -1.0912 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6947 -3.5787 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7498 1.2298 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9755 2.2950 -1.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 2.3476 -0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4301 3.4908 -1.9390 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1660 -1.2701 0.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6194 1.5635 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5631 -0.5746 -1.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3151 0.2036 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3883 -1.5717 0.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8530 2.9606 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 2.6550 2.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 0.1207 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6780 0.5272 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8950 -2.9453 -0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5184 3.1433 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2509 1.1070 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1437 -3.1333 1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1690 -3.7893 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 -3.5142 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3432 -4.4405 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7395 1.3045 0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8365 3.2535 -0.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6733 3.9801 -1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2146 4.2214 -2.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9749 3.2027 -2.8927 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9038 -1.9557 1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 8 1 0 0 0 0
3 33 1 0 0 0 0
4 9 1 0 0 0 0
4 34 1 0 0 0 0
5 10 1 0 0 0 0
5 35 1 0 0 0 0
6 13 1 0 0 0 0
6 36 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 2 0 0 0 0
16 21 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 23 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 24 1 0 0 0 0
23 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(4-hydroxy-2,7-dimethylnaphthalen-1-yl)oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H22O7/c1-8-3-4-10-11(5-8)17(9(2)6-12(10)20)25-18-16(23)15(22)14(21)13(7-19)24-18/h3-6,13-16,18-23H,7H2,1-2H3/t13-,14-,15+,16-,18+/m1/s1
4.3 InChlKey
ZMEFPRRKVCVENF-QFXBJFAPSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=CC(=C2C=C1)O)C)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
CC1=CC2=C(C(=CC(=C2C=C1)O)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
