3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
0.6449 1.2877 -0.4166 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6762 -0.5311 -0.9224 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4147 -2.4767 -1.4038 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8542 2.7305 -1.4327 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3086 4.0244 1.0939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0448 2.0360 1.0077 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4105 4.4234 1.4440 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9529 -3.9287 -1.1042 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -1.7629 1.6790 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0351 -3.6700 2.0451 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6563 -0.5338 1.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7158 1.6234 -1.3006 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8318 2.3276 -0.5252 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2919 3.5567 0.2063 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0346 3.2166 1.0064 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0292 2.4380 0.1580 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2045 0.3292 -1.9433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 -1.8878 -1.3537 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6684 -2.6920 -0.4530 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0580 -2.9730 0.9244 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6426 -3.5322 0.7681 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8031 -2.6281 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0550 1.3231 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3595 0.0346 0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7819 1.8941 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3910 -0.6831 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8131 1.1766 -1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1177 -0.1120 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2207 -0.8789 -1.4365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0307 -1.8541 2.2685 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5582 -0.6575 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2726 -1.6199 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3344 2.2700 -2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2923 1.6510 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0998 4.3762 -0.4962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2947 2.6499 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3596 3.0880 -0.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0084 0.5171 -2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -0.1364 -2.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1148 -1.9258 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6095 -2.1404 -0.3412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6661 -3.6856 1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7075 -4.5292 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1865 -3.0714 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6302 -1.6465 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4564 3.3301 -2.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4872 3.3249 1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1713 4.9420 0.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5752 -4.4195 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -1.4337 1.7679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1490 -4.0462 1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5738 2.9032 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 -1.6862 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3753 1.6352 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3030 -0.5908 -2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 -1.9474 -1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3600 -2.1529 3.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8891 -2.5746 1.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0488 -1.8797 2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9685 0.3492 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2338 -1.3936 0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9141 -2.6420 -0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 18 1 0 0 0 0
3 22 1 0 0 0 0
4 13 1 0 0 0 0
4 46 1 0 0 0 0
5 14 1 0 0 0 0
5 47 1 0 0 0 0
6 16 1 0 0 0 0
6 23 1 0 0 0 0
7 15 1 0 0 0 0
7 48 1 0 0 0 0
8 19 1 0 0 0 0
8 49 1 0 0 0 0
9 20 1 0 0 0 0
9 50 1 0 0 0 0
10 21 1 0 0 0 0
10 51 1 0 0 0 0
11 24 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 17 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 15 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 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
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 28 1 0 0 0 0
27 54 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
31 32 2 0 0 0 0
31 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-(2-methoxy-4-prop-2-enylphenoxy)-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3/t11-,14+,15-,16+,17-,18+,19+,20-,21+/m0/s1
4.3 InChlKey
FSCNUJMKSQHQSY-KJYATZHYSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)CC=C)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)CC=C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@H](CO3)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红车轴草 |
Red Clover |
Trifolium pratense |
| 苦楝皮 |
Meliae Cortex |
- |
| 水杨梅 |
Japanese Avens |
Geum japonicum |
| 水杨梅根 |
Japanese Avens Root |
Geum japonicum |
7. 相关靶点
8. 相关疾病
