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
1.9358 -0.5973 -0.5355 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9361 0.5729 1.2207 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5758 -0.6663 1.3849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4483 -1.1879 -1.4506 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 1.2421 2.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5280 -1.3342 -3.1430 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7445 1.6091 -1.5236 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4959 -1.8276 1.6801 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3735 -2.4070 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5725 -0.1420 0.5133 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3009 -1.1474 -0.6066 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3144 0.1234 1.3371 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0595 -0.7400 -1.4085 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1198 0.4317 0.4350 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6842 -1.7810 -2.4587 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2182 0.8563 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5968 2.1886 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0106 -0.1984 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1898 0.0633 -0.6019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7959 2.4549 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5811 1.3809 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0449 -1.0634 -1.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1883 3.2626 0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1746 3.7871 -0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5989 -1.5761 0.3412 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2032 4.5801 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 4.8419 -0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2842 -1.2603 -0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6407 -2.3463 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9384 -2.3640 1.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8302 -3.6050 0.5833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0983 -3.1507 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9793 0.7925 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1707 -2.1493 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0887 -0.7314 1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2222 0.2166 -1.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2919 1.3833 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 -2.7401 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4904 -1.9257 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2491 -1.5058 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5467 -0.3142 -1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 2.0163 1.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3027 -2.0144 -3.8003 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3778 -0.8224 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5046 -1.9948 -1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 3.0993 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 4.0503 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4123 5.4018 0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6845 5.8680 -0.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9778 -0.4199 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 2.4264 -1.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7475 -2.5139 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5006 -1.4304 1.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5768 -3.1787 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4154 -4.4635 0.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9032 -3.5959 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5635 -3.7731 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1051 -3.2108 3.1473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8014 -3.8879 1.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 -3.3514 1.6975 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
3 10 1 0 0 0 0
3 40 1 0 0 0 0
4 11 1 0 0 0 0
4 41 1 0 0 0 0
5 12 1 0 0 0 0
5 42 1 0 0 0 0
6 15 1 0 0 0 0
6 43 1 0 0 0 0
7 21 1 0 0 0 0
7 51 1 0 0 0 0
8 25 1 0 0 0 0
8 32 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 18 2 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 24 2 0 0 0 0
22 28 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 26 1 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
26 27 2 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-hydroxy-3-(3-methylbut-2-enyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
4.2 InChl
InChI=1S/C23H28O9/c1-11(2)8-9-14-16(22(29)30-3)21(13-7-5-4-6-12(13)17(14)25)32-23-20(28)19(27)18(26)15(10-24)31-23/h4-8,15,18-20,23-28H,9-10H2,1-3H3/t15-,18-,19+,20-,23+/m1/s1
4.3 InChlKey
IQOUOKGRYANMMW-AUJACXKFSA-N
4.4 Canonical SMILES
CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
4.5 lsomeric SMILES
CC(=CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)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
