3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 72 0 0 0 0 0 0 0999 V2000
2.5325 0.0433 0.1748 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2788 0.7044 -0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6157 4.1919 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1490 1.4571 -3.2114 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2277 4.2509 1.8822 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 1.9273 2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3284 -2.6133 -1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2252 -2.0566 0.4972 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1216 -6.2511 0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6239 1.8594 3.1162 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5826 2.0978 -0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 1.3726 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5312 1.4123 0.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4241 2.1198 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5317 3.4912 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5770 0.9750 -0.8012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4899 0.2787 -1.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9599 1.0775 -2.6624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3764 3.5149 1.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 4.1979 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 1.3717 1.8566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4687 -0.6648 0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7872 -0.1444 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1779 -0.0182 -2.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0471 0.3812 -3.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3746 -0.0989 1.7265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3778 -2.1297 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2341 -0.7181 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 0.4008 0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4200 -1.2468 -1.4606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 -1.6159 -0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4544 -0.9776 0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5187 -2.9237 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1502 -2.7280 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9483 1.2693 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1666 1.0136 2.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9177 -0.1075 1.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6373 4.4610 -0.5545 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4326 -4.3074 0.7353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0641 -4.1117 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2053 -4.9014 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2338 0.5385 -3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8361 -6.7928 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 1.1990 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3840 5.2840 0.3882 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8704 -0.5386 -3.5761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2813 0.1512 -4.4904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0872 -0.6551 2.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0280 -1.9160 -2.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4970 -2.4982 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2434 -2.1373 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3651 2.1433 1.8015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8417 3.6726 2.3600 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8676 -0.3078 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8544 3.7744 0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4253 4.3706 -1.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6305 5.4868 -0.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3257 -4.9175 0.8405 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0799 -4.5075 0.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7059 0.4469 -4.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9125 -0.4562 -2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9710 0.9355 -2.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8035 -2.5873 -0.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4790 1.5316 3.4437 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4641 -6.4343 -0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1237 -6.6124 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9547 -7.8780 -0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 22 1 0 0 0 0
2 23 1 0 0 0 0
2 29 1 0 0 0 0
3 15 1 0 0 0 0
3 38 1 0 0 0 0
4 18 1 0 0 0 0
4 42 1 0 0 0 0
5 19 1 0 0 0 0
5 53 1 0 0 0 0
6 21 2 0 0 0 0
7 31 2 0 0 0 0
8 32 1 0 0 0 0
8 63 1 0 0 0 0
9 41 1 0 0 0 0
9 43 1 0 0 0 0
10 36 1 0 0 0 0
10 64 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 14 2 0 0 0 0
14 19 1 0 0 0 0
14 21 1 0 0 0 0
15 20 1 0 0 0 0
16 17 2 0 0 0 0
16 44 1 0 0 0 0
17 23 1 0 0 0 0
17 24 1 0 0 0 0
18 25 1 0 0 0 0
19 20 2 0 0 0 0
20 45 1 0 0 0 0
21 26 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 30 2 0 0 0 0
24 25 2 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
26 48 1 0 0 0 0
27 33 2 0 0 0 0
27 34 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
28 32 2 0 0 0 0
29 35 2 0 0 0 0
30 31 1 0 0 0 0
30 49 1 0 0 0 0
32 37 1 0 0 0 0
33 39 1 0 0 0 0
33 50 1 0 0 0 0
34 40 2 0 0 0 0
34 51 1 0 0 0 0
35 36 1 0 0 0 0
35 52 1 0 0 0 0
36 37 2 0 0 0 0
37 54 1 0 0 0 0
38 55 1 0 0 0 0
38 56 1 0 0 0 0
38 57 1 0 0 0 0
39 41 2 0 0 0 0
39 58 1 0 0 0 0
40 41 1 0 0 0 0
40 59 1 0 0 0 0
42 60 1 0 0 0 0
42 61 1 0 0 0 0
42 62 1 0 0 0 0
43 65 1 0 0 0 0
43 66 1 0 0 0 0
43 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[5-(5,7-dihydroxy-4-oxochromen-2-yl)-2-methoxyphenyl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C33H24O10/c1-39-19-7-4-16(5-8-19)26-14-23(37)32-24(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-25(20)40-2)27-13-22(36)31-21(35)11-18(34)12-29(31)42-27/h4-15,34-35,38H,1-3H3
4.3 InChlKey
RROKRDUARFDCDH-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)OC)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)O)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 |
| 卡瓦胡椒 |
Kava Pepper |
Piper methysticum |
7. 相关靶点
8. 相关疾病
