3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
1.0946 -0.5957 0.0153 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0854 1.4171 0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 1.3011 1.0568 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6730 -1.3746 -0.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3636 2.8274 -0.1328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9382 -3.2335 -0.7421 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 0.7815 0.1501 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4841 -0.7209 0.4030 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2777 1.4949 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2835 -1.2985 -0.3503 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1376 0.7807 -0.3541 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0662 -2.7721 -0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2303 0.9088 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2600 0.3968 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3445 0.9139 -1.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4258 -0.1183 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1603 0.3849 1.6706 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5255 -0.1059 -1.7462 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4908 0.4071 -2.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4571 -0.6310 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1946 -0.1284 2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 -0.6355 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9918 0.9795 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3868 -0.9021 1.4805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0633 1.5750 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4199 -1.2106 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2850 0.8703 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8640 -2.9190 1.0449 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9290 -3.3819 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 0.8190 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7639 -1.2255 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5556 2.7779 -1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1799 -2.6798 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 1.3291 -2.5546 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 0.7728 2.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4128 -0.4957 -2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5830 0.4155 -3.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3621 -1.0323 0.0070 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1048 -0.1323 3.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1456 -1.0350 2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 11 1 0 0 0 0
2 11 1 0 0 0 0
2 13 1 0 0 0 0
3 7 1 0 0 0 0
3 30 1 0 0 0 0
4 8 1 0 0 0 0
4 31 1 0 0 0 0
5 9 1 0 0 0 0
5 32 1 0 0 0 0
6 12 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 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 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 19 2 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-naphthalen-1-yloxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-7-3-5-9-4-1-2-6-10(9)11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
CVAOQMBKGUKOIZ-IBEHDNSVSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C=CC=C2OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C=CC=C2O[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
