3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
3.2487 -1.0627 -0.0243 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6549 -2.1975 -0.7472 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9843 -0.5454 1.6018 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 0.7804 1.1340 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0546 1.6809 1.5759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6797 -2.8269 -2.0542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0303 4.2753 -1.8106 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3694 0.5407 0.3305 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8303 -2.1996 0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5810 -1.7176 0.0574 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9524 -0.3511 0.6334 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3137 -1.6213 -0.7954 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7481 0.3145 1.2995 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5181 0.2737 0.3927 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8571 -2.9920 -1.2852 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4267 1.4058 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1268 0.9097 0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7351 2.5338 -0.3387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 1.5475 -0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 3.1716 -1.0711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5706 2.6784 -1.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2344 1.0333 -0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5864 -0.2242 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9662 -0.7399 0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0224 0.1535 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1797 -2.1084 0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3283 -0.3350 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4854 -2.5970 0.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5596 -1.7103 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0472 1.9298 0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4406 -2.4327 0.8773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3739 0.3010 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4782 -0.9854 -1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5346 -0.1638 2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 0.8870 -0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6191 -3.6577 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6142 -3.4709 -1.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7822 -1.5732 -1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7279 -0.9812 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2430 2.1247 0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0163 -2.3964 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0696 0.0397 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 2.9390 -0.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 3.1796 -1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9860 1.7479 -0.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8306 -0.9566 0.3666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2212 4.5866 -2.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8134 1.2133 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3537 -2.8121 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6591 -3.6694 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4460 -1.4477 0.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5467 2.2476 -0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4817 2.1969 1.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9943 2.4777 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 38 1 0 0 0 0
3 11 1 0 0 0 0
3 39 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 13 1 0 0 0 0
5 40 1 0 0 0 0
6 15 1 0 0 0 0
6 41 1 0 0 0 0
7 20 1 0 0 0 0
7 47 1 0 0 0 0
8 27 1 0 0 0 0
8 30 1 0 0 0 0
9 29 1 0 0 0 0
9 51 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 42 1 0 0 0 0
18 20 2 0 0 0 0
18 43 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
21 44 1 0 0 0 0
22 23 2 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 28 2 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 50 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
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[3-hydroxy-5-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]phenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H24O9/c1-28-16-8-11(4-5-15(16)24)2-3-12-6-13(23)9-14(7-12)29-21-20(27)19(26)18(25)17(10-22)30-21/h2-9,17-27H,10H2,1H3/b3-2+/t17-,18-,19+,20-,21-/m1/s1
4.3 InChlKey
KLPUXMNQDCUPNO-DXKBKAGUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC2=CC(=CC(=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C2=CC(=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 宽叶香蒲 |
Broadleaf Cattail Pollen |
Typha latifolia |
| 欧洲云杉 |
Common Spruce |
Picea abies |
7. 相关靶点
8. 相关疾病
