3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 65 0 1 0 0 0 0 0999 V2000
2.4455 0.4073 0.2126 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7044 -0.4883 -1.0564 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7921 -2.9003 -0.4353 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4425 -1.0738 1.7086 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8738 -3.0533 -0.8105 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0640 2.4152 1.9852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4315 -3.7614 0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0920 3.2731 0.3398 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4190 0.6170 2.3125 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6123 0.2783 0.3733 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8226 -2.1128 0.2577 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4913 -0.8051 0.6819 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6288 -1.8513 -0.6608 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4532 0.1918 1.2022 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7079 -0.7763 -0.0833 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0805 1.5451 1.5219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2185 0.4640 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3892 0.0667 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 -1.3808 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3313 -2.1121 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5688 -3.6168 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0099 1.8159 -1.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3463 1.0138 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9635 2.7790 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1362 2.3615 -0.0161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2776 -4.2255 -1.8822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2699 -4.3755 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1826 2.2335 -1.6741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7354 4.1313 -0.9692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5715 0.6012 0.9548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3926 3.5811 -1.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4355 4.5282 -1.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5560 0.2291 3.0911 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5153 -2.6991 1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0384 -0.3826 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9744 -1.5670 -1.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9705 -0.1817 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2337 -1.1355 0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5282 1.9994 0.6317 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8454 1.4638 2.2994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6633 -1.8803 0.4511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1745 -1.4980 1.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3006 -1.6252 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7546 -1.9844 -1.8341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5418 -3.0370 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9650 -1.4422 2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5680 -3.3276 0.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6681 -4.1433 -2.7881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2379 -3.7288 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5058 -5.2842 -1.7137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8209 -4.0750 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5426 -4.2329 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4644 -5.4506 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 2.4773 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9414 1.5252 -1.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 4.9109 -0.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5831 -4.7113 0.6057 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3002 3.8900 -2.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5979 5.5765 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6755 4.1191 0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8361 -0.8030 2.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3923 0.9085 2.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 0.2921 4.1477 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 15 1 0 0 0 0
2 17 1 0 0 0 0
3 11 1 0 0 0 0
3 45 1 0 0 0 0
4 12 1 0 0 0 0
4 46 1 0 0 0 0
5 13 1 0 0 0 0
5 47 1 0 0 0 0
6 16 1 0 0 0 0
6 54 1 0 0 0 0
7 21 1 0 0 0 0
7 57 1 0 0 0 0
8 25 1 0 0 0 0
8 60 1 0 0 0 0
9 30 1 0 0 0 0
9 33 1 0 0 0 0
10 30 2 0 0 0 0
11 12 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 16 1 0 0 0 0
14 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 18 2 0 0 0 0
17 22 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 24 1 0 0 0 0
22 28 2 0 0 0 0
23 25 2 0 0 0 0
23 30 1 0 0 0 0
24 25 1 0 0 0 0
24 29 2 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 32 1 0 0 0 0
29 56 1 0 0 0 0
31 32 2 0 0 0 0
31 58 1 0 0 0 0
32 59 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-hydroxy-3-(3-hydroxy-3-methylbutyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
4.2 InChl
InChI=1S/C23H30O10/c1-23(2,30)9-8-13-15(21(29)31-3)16(25)11-6-4-5-7-12(11)20(13)33-22-19(28)18(27)17(26)14(10-24)32-22/h4-7,14,17-19,22,24-28,30H,8-10H2,1-3H3/t14-,17-,18+,19-,22+/m1/s1
4.3 InChlKey
FREIIVNWXUSIHZ-PTSOYHJLSA-N
4.4 Canonical SMILES
CC(C)(CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)OC3C(C(C(C(O3)CO)O)O)O)O
4.5 lsomeric SMILES
CC(C)(CCC1=C(C2=CC=CC=C2C(=C1C(=O)OC)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)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
