3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
-2.2110 -0.3668 0.6975 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1606 1.9074 0.1004 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0662 -0.8300 0.9069 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9612 -4.0999 -0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2310 -2.9937 -0.8927 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9133 -1.9926 -1.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0761 4.4333 1.3197 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5144 -2.0767 0.6413 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7190 -0.2600 1.8760 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8502 -3.9230 0.8674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1215 3.1050 -0.6703 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6276 -2.7125 -0.9066 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3257 -2.4656 -0.1443 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7841 -1.9189 -0.2983 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0822 -0.9720 0.0714 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3923 -0.4526 -0.1014 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6442 3.2902 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5721 4.2877 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 1.8960 -0.4979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9958 1.1758 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1195 -0.1415 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4879 0.3338 0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3182 1.3165 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2571 5.5862 -0.7597 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0858 4.0705 0.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3760 -0.7271 0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4736 -0.0225 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7490 -0.7098 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 -1.9868 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7260 -2.7504 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5051 -2.4770 -1.9703 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2876 2.9371 -1.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3449 -2.9966 0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0732 -2.3814 0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9135 -0.4929 -0.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 0.0341 -1.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9489 3.6524 -1.7450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0542 3.9425 0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1800 1.3706 0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4240 0.3348 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1508 1.8954 -1.0272 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5472 5.5246 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7930 6.4305 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8051 5.8465 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3335 3.2048 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5193 3.9208 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5820 4.9299 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0543 -4.3454 0.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 -2.8994 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6686 -1.5843 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5308 5.1889 1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6020 -0.1695 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8789 -0.2462 2.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 -2.5032 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 20 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 48 1 0 0 0 0
5 13 1 0 0 0 0
5 49 1 0 0 0 0
6 14 1 0 0 0 0
6 50 1 0 0 0 0
7 18 1 0 0 0 0
7 51 1 0 0 0 0
8 26 1 0 0 0 0
8 30 1 0 0 0 0
9 22 1 0 0 0 0
9 53 1 0 0 0 0
10 30 2 0 0 0 0
11 17 1 0 0 0 0
11 18 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
20 21 1 0 0 0 0
21 26 2 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 27 2 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
26 27 1 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-hydroxypropan-2-yl)-9-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrofuro[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C20H24O10/c1-20(2,26)11-6-9-5-8-3-4-12(22)29-16(8)18(17(9)28-11)30-19-15(25)14(24)13(23)10(7-21)27-19/h3-5,10-11,13-15,19,21,23-26H,6-7H2,1-2H3/t10-,11?,13-,14+,15-,19+/m1/s1
4.3 InChlKey
JWWFVRMFYKPZNE-RINUOYIASA-N
4.4 Canonical SMILES
CC(C)(C1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 臭草 |
Common Rue |
Ruta graveolens |
| 日本臭节草 |
Japanese Chinaure |
Boenninghausenia japonica |
| 穗状芸香 |
Syrian Rue |
Ruta chalepensis |
| 盐角草 |
White Chinaure |
Boenninghausenia albiflora |
7. 相关靶点
8. 相关疾病
