3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 77 0 1 0 0 0 0 0999 V2000
-4.9161 -3.7023 1.2027 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4457 -2.7424 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1961 -1.9497 -1.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4613 0.6733 -3.5323 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0673 1.1336 -2.5100 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2552 1.2716 1.3639 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3733 2.8380 1.9469 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4606 4.4990 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6625 -1.4804 2.0335 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3620 0.3490 0.8121 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1425 -2.1911 0.9399 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4072 -1.5547 0.3735 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2690 -2.7749 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 -3.2890 1.8268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -0.4182 1.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3811 -2.7057 0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 -1.7307 -0.7959 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2749 0.8944 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0740 -0.3179 -0.2784 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1128 -1.5130 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7124 -0.5475 -0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8362 -1.0047 -1.8854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -0.5940 -1.3103 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2634 0.1894 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0109 -0.0393 -2.4621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2135 1.1074 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1214 1.2620 1.5854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8274 1.7141 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5995 -0.3431 -0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5062 2.4768 1.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2125 2.9291 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0519 3.3104 0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9950 -1.0340 0.3932 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4301 0.5709 -1.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2658 -0.8032 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7007 0.8019 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1530 1.8896 -3.2563 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1187 0.1148 0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 3.5873 3.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3798 -0.8766 3.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5352 -1.5106 1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2948 -1.2366 -0.6654 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6265 -3.5698 0.2282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8725 -3.2635 -0.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 -4.1500 1.9270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9370 -2.9225 2.8306 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8258 -0.6360 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0225 -0.3046 1.0908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1951 -1.0265 0.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2272 -2.0903 0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8178 -1.1891 -2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1030 0.0247 -2.2045 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0546 1.9019 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1952 1.2721 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6968 0.6247 2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7287 1.4248 -0.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6415 3.5731 -1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -2.0873 -2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3438 -1.7602 0.8711 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6058 1.5153 -3.2762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1163 1.1129 -2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4319 0.5911 2.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3548 1.5201 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2526 2.4466 -4.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6021 2.5065 -2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1534 1.6659 -2.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6479 4.5843 0.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0736 2.9945 3.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0754 4.5209 2.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5459 3.8295 3.5399 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8081 1.0136 0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8781 0.0945 3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7601 -1.5332 4.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2999 -0.7576 3.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 16 2 0 0 0 0
3 23 1 0 0 0 0
3 58 1 0 0 0 0
4 25 1 0 0 0 0
4 37 1 0 0 0 0
5 24 1 0 0 0 0
5 60 1 0 0 0 0
6 26 1 0 0 0 0
6 62 1 0 0 0 0
7 30 1 0 0 0 0
7 39 1 0 0 0 0
8 32 1 0 0 0 0
8 67 1 0 0 0 0
9 35 1 0 0 0 0
9 40 1 0 0 0 0
10 38 1 0 0 0 0
10 71 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 41 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 42 1 0 0 0 0
13 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
17 20 2 0 0 0 0
17 22 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
20 50 1 0 0 0 0
21 24 2 0 0 0 0
22 25 2 0 0 0 0
22 51 1 0 0 0 0
23 29 1 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 30 1 0 0 0 0
27 55 1 0 0 0 0
28 31 2 0 0 0 0
28 56 1 0 0 0 0
29 33 2 0 0 0 0
29 34 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 57 1 0 0 0 0
33 35 1 0 0 0 0
33 59 1 0 0 0 0
34 36 2 0 0 0 0
34 61 1 0 0 0 0
35 38 2 0 0 0 0
36 38 1 0 0 0 0
36 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
37 66 1 0 0 0 0
39 68 1 0 0 0 0
39 69 1 0 0 0 0
39 70 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
40 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one
4.2 InChl
InChI=1S/C30H34O10/c1-37-25-11-16(4-6-23(25)32)9-20-19(15-40-30(20)36)8-17-10-21(29(35)27(12-17)39-3)22(14-31)28(34)18-5-7-24(33)26(13-18)38-2/h4-7,10-13,19-20,22,28,31-35H,8-9,14-15H2,1-3H3
4.3 InChlKey
BWOAMGHNXHLWMX-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=CC(=C1O)C(CO)C(C2=CC(=C(C=C2)O)OC)O)CC3COC(=O)C3CC4=CC(=C(C=C4)O)OC
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 |
| 两头尖 |
Radde Anemone Rhizome |
Rhizoma Ahemones Daddeae |
| 牛蒡子 |
achene of Great Burdock |
Fructus Arctii lappae |
7. 相关靶点
8. 相关疾病
