3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 83 0 1 0 0 0 0 0999 V2000
3.3277 1.4821 -0.2187 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5209 -2.5576 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2105 -0.5492 -0.4966 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6196 2.5282 -1.4364 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2148 4.1797 0.9013 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 2.5381 1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3613 4.8429 1.2143 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 -3.8736 -0.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2538 -3.8305 2.3229 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5730 -3.7216 1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1596 -1.2438 1.3913 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8112 2.0384 -2.0494 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -1.2357 -1.7316 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3352 0.1711 1.0075 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.8820 -1.0663 -1.4398 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4062 1.6158 -1.1461 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5847 2.3274 -0.4773 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1513 3.6795 0.0894 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8852 3.5447 0.9354 C 0 0 2 0 0 0 0 0 0 0 0 0
6.0278 -2.6560 0.3533 C 0 0 1 0 0 0 0 0 0 0 0 0
5.5779 -1.8706 -0.8772 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8415 -2.9635 1.2686 C 0 0 1 0 0 0 0 0 0 0 0 0
3.7049 -3.6249 0.4882 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3598 -2.7882 -0.7516 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8100 2.7416 0.2033 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7852 0.2149 -1.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3318 -3.4816 -1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6565 1.8263 0.6285 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 0.6409 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0459 2.2931 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8054 -0.0848 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 1.5674 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5132 0.3786 -0.3417 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6506 -0.3800 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0149 -0.0771 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3778 -1.6381 2.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0923 -0.7309 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4716 -0.4953 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5318 -0.8963 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6814 0.1228 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8373 -0.6733 -0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9869 0.3462 1.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0649 -0.0520 0.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9383 1.4112 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0611 2.1796 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0051 1.7220 0.3347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9997 4.4144 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1275 3.0819 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7938 -2.1110 0.9155 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4156 -1.8117 -1.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4841 -2.0387 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9944 -4.6459 0.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9295 -1.8257 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4585 3.3132 -0.6657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5843 0.2610 -2.3645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9025 -0.2480 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6987 -4.4587 -1.9744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3761 -3.6204 -1.1281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1518 -2.8892 -2.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2583 3.0690 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0058 4.2421 0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5510 4.7232 1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0108 -4.2970 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4704 -4.0195 2.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9101 -4.2781 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 0.3404 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2290 3.2269 -0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5181 1.4247 -2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0611 0.7030 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7928 -2.5836 2.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6624 -1.8359 2.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4605 -0.9177 3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9844 -1.4860 -1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 -1.3793 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8743 0.4292 1.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1575 0.8257 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5353 -1.4759 -2.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3694 2.2502 1.0561 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.9493 1.4358 1.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0050 1.5022 -0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 25 1 0 0 0 0
2 21 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 26 1 0 0 0 0
4 17 1 0 0 0 0
4 60 1 0 0 0 0
5 18 1 0 0 0 0
5 61 1 0 0 0 0
6 25 1 0 0 0 0
6 28 1 0 0 0 0
7 19 1 0 0 0 0
7 62 1 0 0 0 0
8 20 1 0 0 0 0
8 63 1 0 0 0 0
9 22 1 0 0 0 0
9 64 1 0 0 0 0
10 23 1 0 0 0 0
10 65 1 0 0 0 0
11 31 1 0 0 0 0
11 36 1 0 0 0 0
12 32 1 0 0 0 0
12 68 1 0 0 0 0
13 34 2 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 41 1 0 0 0 0
15 77 1 0 0 0 0
16 17 1 0 0 0 0
16 26 1 0 0 0 0
16 45 1 0 0 0 0
17 18 1 0 0 0 0
17 46 1 0 0 0 0
18 19 1 0 0 0 0
18 47 1 0 0 0 0
19 25 1 0 0 0 0
19 48 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
22 23 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
24 27 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 31 2 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
33 34 1 0 0 0 0
34 35 1 0 0 0 0
35 37 2 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
37 38 1 0 0 0 0
37 73 1 0 0 0 0
38 39 2 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
39 74 1 0 0 0 0
40 42 2 0 0 0 0
40 75 1 0 0 0 0
41 43 2 0 0 0 0
42 43 1 0 0 0 0
42 76 1 0 0 0 0
44 78 1 0 0 0 0
44 79 1 0 0 0 0
44 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(3-hydroxy-4-methoxyphenyl)-1-[2-hydroxy-6-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]prop-2-en-1-one
4.2 InChl
InChI=1S/C29H36O15/c1-12-22(33)24(35)26(37)28(42-12)41-11-20-23(34)25(36)27(38)29(44-20)43-14-9-17(32)21(19(10-14)40-3)15(30)6-4-13-5-7-18(39-2)16(31)8-13/h4-10,12,20,22-29,31-38H,11H2,1-3H3/b6-4+/t12-,20+,22-,23+,24+,25-,26+,27+,28+,29+/m0/s1
4.3 InChlKey
FDHNLHLOJLLXDH-JIYHLSBYSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C(C(=C3)OC)C(=O)C=CC4=CC(=C(C=C4)OC)O)O)O)O)O)O)O)O
4.5 lsomeric SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)OC)C(=O)/C=C/C4=CC(=C(C=C4)OC)O)O)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 |
| 苍耳子 |
fruit of Siberian Cockleblur |
Fructus Xanthii sibirici |
| 陈皮 |
Dried Tangerine Peel |
Pericarpium Citri Reticulatae |
7. 相关靶点
8. 相关疾病
