3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 66 0 1 0 0 0 0 0999 V2000
1.5084 0.7993 -0.1438 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8464 2.0711 0.5745 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7994 2.0583 0.9417 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1701 3.9929 2.3901 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0286 5.2535 -0.5345 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6016 3.7482 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6427 -0.1001 -2.2677 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9362 2.9621 -1.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0335 -7.0874 -1.2329 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.3227 -0.8609 -1.7122 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3864 -7.5274 1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5661 -1.8817 0.8609 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2510 3.2275 0.3438 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2141 2.0855 -0.6901 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3123 2.8512 0.2820 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5184 2.8470 -0.9513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3298 3.9479 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0308 3.1800 1.5923 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4439 4.0802 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6990 -0.1995 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8942 2.2297 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0706 6.1672 -0.8917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9884 -1.4442 -0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 1.3503 0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2141 -2.5816 -0.9774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1473 1.3234 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5219 -3.8785 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3063 0.4847 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1396 -4.8844 -1.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2802 0.2019 -1.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1958 -4.1000 0.9889 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4294 -0.0265 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 -6.1118 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3771 -0.5925 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4874 -5.3276 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5264 -0.8206 1.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1054 -6.3335 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5002 -1.1036 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6667 1.9674 -1.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 3.8061 -0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2762 3.7473 -1.5303 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1779 2.2328 -1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8452 4.0987 2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0750 4.9553 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2250 2.2634 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2949 1.5682 0.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6393 4.1898 3.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6076 7.0587 -1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7294 5.7164 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6378 6.4606 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0253 -1.3723 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7995 0.7395 1.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1894 -2.5879 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2746 1.9399 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3966 -4.7152 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1873 0.5978 -2.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 -3.3540 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7070 0.1837 1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2243 -5.4889 2.6258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6125 -1.2092 2.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 -6.7574 -2.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0730 -0.4251 -2.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0906 -7.4987 2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4831 -2.1444 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 21 1 0 0 0 0
3 13 1 0 0 0 0
3 46 1 0 0 0 0
4 18 1 0 0 0 0
4 47 1 0 0 0 0
5 19 1 0 0 0 0
5 22 1 0 0 0 0
6 19 2 0 0 0 0
7 20 2 0 0 0 0
8 21 2 0 0 0 0
9 33 1 0 0 0 0
9 61 1 0 0 0 0
10 34 1 0 0 0 0
10 62 1 0 0 0 0
11 37 1 0 0 0 0
11 63 1 0 0 0 0
12 38 1 0 0 0 0
12 64 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 2 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
26 28 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 30 2 0 0 0 0
28 32 1 0 0 0 0
29 33 1 0 0 0 0
29 55 1 0 0 0 0
30 34 1 0 0 0 0
30 56 1 0 0 0 0
31 35 2 0 0 0 0
31 57 1 0 0 0 0
32 36 2 0 0 0 0
32 58 1 0 0 0 0
33 37 2 0 0 0 0
34 38 2 0 0 0 0
35 37 1 0 0 0 0
35 59 1 0 0 0 0
36 38 1 0 0 0 0
36 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (1R,3R,4S,5R)-3,4-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
4.2 InChl
InChI=1S/C26H26O12/c1-36-25(34)26(35)12-20(31)24(38-23(33)9-5-15-3-7-17(28)19(30)11-15)21(13-26)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h2-11,20-21,24,27-31,35H,12-13H2,1H3/b8-4+,9-5+/t20-,21-,24+,26-/m1/s1
4.3 InChlKey
PKJBSZTYNDRXEQ-GMGOHGFSSA-N
4.4 Canonical SMILES
COC(=O)C1(CC(C(C(C1)OC(=O)C=CC2=CC(=C(C=C2)O)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)O)O
4.5 lsomeric SMILES
COC(=O)[C@]1(C[C@H]([C@@H]([C@@H](C1)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)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 |
| 金银花 |
Honeysuckle Flower |
Flos Lonicerae |
| 六棱菊 |
Winged Laggera |
Laggera alata |
7. 相关靶点
8. 相关疾病
