3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
-2.7654 0.1272 0.6480 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8719 0.9402 -1.3480 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5293 -0.1015 -0.9792 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9263 -1.5362 1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 0.0056 -2.7270 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0841 -0.9254 3.1045 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9496 2.9020 0.6503 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1462 1.5330 0.7951 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5068 -0.4434 -0.4474 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2280 -0.5872 -0.6459 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0829 -0.5453 0.8754 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1706 0.2820 -1.3267 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6333 -0.8086 1.2899 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7751 -0.0029 -0.7717 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4397 -0.6577 2.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5600 0.8394 -0.9732 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1475 -0.3369 -1.2229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 -0.4567 -0.8447 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1332 0.6319 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0679 1.9099 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4057 1.8083 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2221 -1.6331 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4805 0.5120 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5599 -1.7348 -0.7055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 -0.6642 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2922 -3.0070 -0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5877 -0.7746 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9483 -1.3042 1.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0965 4.0282 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1838 -1.6188 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4168 0.4297 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4176 1.3446 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3211 -1.8235 1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4690 -1.0186 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0705 -1.3559 3.3538 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 0.3659 3.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5938 0.8213 -0.6793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6295 -2.4066 1.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9422 -0.9345 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3401 -1.1653 -1.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9822 -0.8188 4.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5574 2.7822 -0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7350 -2.4734 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1696 -2.8167 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6092 -3.4815 -0.0520 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 -3.7291 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5643 2.2915 0.9481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0446 -1.5634 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4922 -0.5320 2.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5635 -2.2010 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6945 4.7987 1.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 3.8052 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 4.4602 -0.1206 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 37 1 0 0 0 0
4 11 1 0 0 0 0
4 38 1 0 0 0 0
5 12 1 0 0 0 0
5 39 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 21 1 0 0 0 0
7 29 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 27 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 28 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[1-hydroxy-8-methoxy-3-methyl-6-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalen-2-yl]ethanone
4.2 InChl
InChI=1S/C20H24O9/c1-8-4-10-5-11(6-12(27-3)15(10)17(24)14(8)9(2)22)28-20-19(26)18(25)16(23)13(7-21)29-20/h4-6,13,16,18-21,23-26H,7H2,1-3H3/t13-,16-,18+,19-,20-/m0/s1
4.3 InChlKey
FEZDDTIDMGTSLT-WQNDOASUSA-N
4.4 Canonical SMILES
CC1=CC2=CC(=CC(=C2C(=C1C(=O)C)O)OC)O[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)O)O
4.5 lsomeric SMILES
-
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
