3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
-1.0493 1.1234 0.5450 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8517 1.4336 -0.3151 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6246 0.7195 0.0521 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6009 -0.3599 1.2481 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1463 -1.6774 1.3294 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2437 4.4007 -0.8776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9754 4.7116 0.0151 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 0.0095 0.9064 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4503 2.1776 -0.2747 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9782 -1.4661 -0.9205 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2565 -3.9525 -0.6088 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9394 -0.6430 0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3192 2.0805 -0.2245 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4505 -0.8287 0.2397 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9286 3.4724 -0.0408 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9780 0.6001 0.4657 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4140 3.4662 -0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1478 2.3189 0.2921 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9386 0.6296 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1327 2.0338 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 0.9956 0.1168 C 0 0 1 0 0 0 0 0 0 0 0 0
5.6295 -1.8172 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0038 -1.2805 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7667 -1.8998 0.3059 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1768 -1.9640 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7019 -3.2153 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1121 -3.2795 -0.3087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8747 -3.9050 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3790 -3.8841 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3466 1.7739 -1.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9653 -1.2440 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8073 3.8131 0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0595 0.8848 1.5223 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5540 3.4122 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2879 2.5462 1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8622 1.2094 -0.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7357 0.4345 -1.8758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1917 2.2834 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7341 2.7499 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4283 0.6923 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1455 -2.0822 -1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6354 -2.6934 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2596 0.4750 1.6090 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5239 -2.5519 1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3395 4.1025 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4797 5.4189 -0.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3475 1.9730 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3959 -2.2335 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8485 -1.3793 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1400 -1.4748 0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8234 -4.9310 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3951 -4.5914 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4109 -3.1553 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1170 -4.4257 0.5982 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0260 -4.8477 -0.9113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 19 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
4 12 1 0 0 0 0
4 43 1 0 0 0 0
5 14 1 0 0 0 0
5 44 1 0 0 0 0
6 15 1 0 0 0 0
6 45 1 0 0 0 0
7 17 1 0 0 0 0
7 46 1 0 0 0 0
8 21 1 0 0 0 0
8 23 1 0 0 0 0
9 18 1 0 0 0 0
9 47 1 0 0 0 0
10 22 1 0 0 0 0
10 48 1 0 0 0 0
11 27 1 0 0 0 0
11 55 1 0 0 0 0
12 14 1 0 0 0 0
12 19 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4S,5R,6S)-2-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-(3-hydroxy-5-methylphenoxy)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C18H26O11/c1-8-2-9(20)4-10(3-8)28-16-14(23)13(22)12(21)11(29-16)5-26-17-15(24)18(25,6-19)7-27-17/h2-4,11-17,19-25H,5-7H2,1H3/t11-,12-,13+,14-,15+,16-,17-,18-/m1/s1
4.3 InChlKey
XEGUBLZOESPNQE-FQXXIRCGSA-N
4.4 Canonical SMILES
CC1=CC(=CC(=C1)OC2C(C(C(C(O2)COC3C(C(CO3)(CO)O)O)O)O)O)O
4.5 lsomeric SMILES
CC1=CC(=CC(=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@](CO3)(CO)O)O)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
