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
2.7862 0.1294 0.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0362 0.5560 -0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7563 4.1558 -1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 4.4514 1.7189 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4551 1.4210 -3.3417 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3269 2.1915 2.5259 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5193 1.6761 2.7053 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8896 -2.3388 0.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9205 -2.8738 -1.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6102 -6.1309 0.4411 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7804 2.1235 -0.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7301 1.4994 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8982 1.3363 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5698 2.2660 0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6750 3.5145 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1853 0.1531 -1.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3244 0.9083 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4675 3.6590 0.9511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2647 1.0128 -2.8170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5169 4.2804 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5609 1.5822 1.7922 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7251 -0.5180 0.8873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -0.3027 -1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8213 -0.1721 -3.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5829 0.1079 1.7086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4037 0.2577 -3.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6951 -1.9898 0.7695 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9422 -0.9341 -0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 0.2237 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0591 -1.4418 -1.6726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3622 -1.8429 -1.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1705 -1.2216 0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7740 1.1031 1.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 -2.7336 0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5009 -2.6447 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0005 0.8195 1.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6971 -0.3404 1.4404 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5249 4.3953 -0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8324 -4.1238 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4724 -4.0350 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -4.7745 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7768 1.3260 3.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3558 -6.7314 0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5939 1.1553 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4320 5.3646 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4731 -0.7388 -3.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2972 -0.4012 2.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 0.0012 -4.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -2.1181 -2.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2335 2.0073 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8152 -2.2635 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5757 -2.0938 0.3064 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6540 -0.6113 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 3.9126 2.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5279 1.0987 -4.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7414 3.7268 -0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2850 4.2510 -1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5689 5.4319 -0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7444 -4.6947 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 -4.4760 0.1075 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4269 -2.8737 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7129 0.3932 3.8517 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5713 1.2994 2.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0378 2.1171 3.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 -7.8133 0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6126 -6.5525 0.9060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0002 -6.4192 -0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 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 54 1 0 0 0 0
5 19 1 0 0 0 0
5 55 1 0 0 0 0
6 21 2 0 0 0 0
7 36 1 0 0 0 0
7 42 1 0 0 0 0
8 32 1 0 0 0 0
8 61 1 0 0 0 0
9 31 2 0 0 0 0
10 41 1 0 0 0 0
10 43 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 14 2 0 0 0 0
13 17 1 0 0 0 0
13 19 2 0 0 0 0
14 18 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 23 1 0 0 0 0
16 24 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
19 26 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 30 2 0 0 0 0
24 26 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 34 2 0 0 0 0
27 35 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 33 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 36 1 0 0 0 0
33 50 1 0 0 0 0
34 39 1 0 0 0 0
34 51 1 0 0 0 0
35 40 2 0 0 0 0
35 52 1 0 0 0 0
36 37 2 0 0 0 0
37 53 1 0 0 0 0
38 56 1 0 0 0 0
38 57 1 0 0 0 0
38 58 1 0 0 0 0
39 41 2 0 0 0 0
39 59 1 0 0 0 0
40 41 1 0 0 0 0
40 60 1 0 0 0 0
42 62 1 0 0 0 0
42 63 1 0 0 0 0
42 64 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
5-hydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
4.2 InChl
InChI=1S/C33H24O10/c1-39-18-7-4-16(5-8-18)26-14-24(37)32-25(38)15-28(41-3)30(33(32)43-26)20-10-17(6-9-21(20)34)27-13-23(36)31-22(35)11-19(40-2)12-29(31)42-27/h4-15,34-35,38H,1-3H3
4.3 InChlKey
NXPAGAZHSWSUFJ-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)OC)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 |
| 大叶菜 |
Doederlein’s Spikemoss |
Selaginella doederleinii |
| 石上柏 |
Selaginella Doederleinii Hieron |
- |
7. 相关靶点
8. 相关疾病
