3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-0.2970 0.0426 -1.2323 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9660 -0.1169 1.9446 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2950 0.1004 -1.4244 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9220 -2.3913 -0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 -0.6299 0.7854 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3603 3.1738 0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4525 -2.0911 3.0410 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6468 2.2490 -2.1970 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6603 -3.0987 0.4391 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 4.1481 1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3751 -0.6247 0.6791 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5236 0.5409 -0.3024 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3627 -1.6623 0.1835 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1858 1.0858 -0.8236 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0619 -1.0149 -0.2999 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5025 2.0649 0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1243 -0.6954 0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8253 -1.0460 2.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5401 1.0440 -2.3812 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0769 -3.0663 -0.6359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6993 0.0619 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9092 -1.5170 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7680 -0.5993 3.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6630 0.3860 -3.7221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 4.1537 1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 -3.7807 -1.8672 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0829 0.0054 -0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8881 -0.8303 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2857 -1.5852 1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8997 5.2575 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6853 0.7606 -1.6979 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2718 -0.8868 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0615 0.6922 -1.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8532 -0.1300 -1.1199 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3864 -1.0068 0.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0928 1.3392 0.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0944 -2.3893 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3380 1.6623 -1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4660 -1.7853 -0.8802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 2.4036 -0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2739 1.6026 1.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 0.7177 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 -2.1080 2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9274 0.4474 4.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2211 -0.7326 3.4557 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8356 -1.1990 4.8098 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8502 1.1475 -4.4845 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7314 -0.1305 -3.9668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5013 -0.3150 -3.7150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 -4.3175 -1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7451 -3.0566 -2.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7912 -4.5043 -2.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8849 -2.2346 1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5161 6.0310 1.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0732 5.7032 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8316 4.8659 1.6905 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0861 1.4101 -2.3327 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9100 -1.5224 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5148 1.2813 -2.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9245 -0.1827 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 12 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 16 1 0 0 0 0
6 25 1 0 0 0 0
7 18 2 0 0 0 0
8 19 2 0 0 0 0
9 20 2 0 0 0 0
10 25 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 23 1 0 0 0 0
19 24 1 0 0 0 0
20 26 1 0 0 0 0
21 27 1 0 0 0 0
21 42 1 0 0 0 0
22 29 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
25 30 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 31 2 0 0 0 0
28 29 1 0 0 0 0
28 32 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 33 1 0 0 0 0
31 57 1 0 0 0 0
32 34 1 0 0 0 0
32 58 1 0 0 0 0
33 34 2 0 0 0 0
33 59 1 0 0 0 0
34 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-naphthalen-2-yloxyoxan-2-yl]methyl acetate
4.2 InChl
InChI=1S/C24H26O10/c1-13(25)29-12-20-21(30-14(2)26)22(31-15(3)27)23(32-16(4)28)24(34-20)33-19-10-9-17-7-5-6-8-18(17)11-19/h5-11,20-24H,12H2,1-4H3/t20-,21-,22+,23-,24-/m1/s1
4.3 InChlKey
VBWBRAIDMPRMHW-GNADVCDUSA-N
4.4 Canonical SMILES
CC(=O)OCC1C(C(C(C(O1)OC2=CC3=CC=CC=C3C=C2)OC(=O)C)OC(=O)C)OC(=O)C
4.5 lsomeric SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC3=CC=CC=C3C=C2)OC(=O)C)OC(=O)C)OC(=O)C
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
