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
1.9104 0.7053 -0.6355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2056 -0.8732 -0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6805 -2.2089 0.2018 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 0.5523 0.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8043 -2.7548 0.5334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3906 3.4022 -0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6815 -1.2386 0.5194 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1694 0.1224 0.0225 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3620 -1.6300 -0.1458 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0484 1.1618 0.0978 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3496 -0.4860 -0.0889 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4760 2.4979 -0.5014 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9967 -0.3541 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1650 -1.0807 -0.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0424 0.8942 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4076 -0.5613 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4600 0.7107 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2682 1.4255 0.5539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5994 -1.2762 -0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7025 1.2301 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8251 -0.7448 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8766 0.5059 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 -1.2451 1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5360 0.0246 -1.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -1.9405 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7441 1.3393 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0720 -0.3276 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7362 2.3975 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3289 2.9266 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5078 -1.9248 0.6270 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9476 0.6491 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6461 -2.5012 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6390 3.0107 -0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1059 -2.0571 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1664 1.5100 0.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2861 2.4071 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5830 -2.2556 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7666 2.2058 1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7396 -1.3080 -0.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8312 0.9190 0.8538 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 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
18 36 1 0 0 0 0
19 21 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-2-yloxyoxane-3,4,5-triol
4.2 InChl
InChI=1S/C16H18O6/c17-8-12-13(18)14(19)15(20)16(22-12)21-11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-20H,8H2/t12-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
MWHKPYATGMFFPI-IBEHDNSVSA-N
4.4 Canonical SMILES
C1=CC=C2C=C(C=CC2=C1)OC3C(C(C(C(O3)CO)O)O)O
4.5 lsomeric SMILES
C1=CC=C2C=C(C=CC2=C1)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
