3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
2.1245 0.0057 -1.3956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1160 -1.3145 -0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5777 2.9267 1.4822 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 0.0804 0.4235 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3187 -1.4545 0.3245 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4254 -3.5123 -0.4890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2884 4.6604 1.3135 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0454 5.0940 -0.5395 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8552 0.9702 -0.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3629 -1.0016 1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.6209 -1.6126 -0.5618 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3473 -0.5456 -2.1160 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2045 0.6985 -0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1328 0.0728 -0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8100 0.8115 0.6846 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3369 2.0852 -0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4062 2.8310 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8248 -0.9184 -0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2219 -2.0460 -0.1057 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6642 2.1947 0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0050 -2.9689 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9708 0.1330 1.3374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2021 -0.7169 -0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7939 -2.3603 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4679 2.7737 -1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3769 -2.7563 0.7456 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9753 -1.6327 0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4323 -4.1887 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5409 4.2814 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8491 0.4397 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1952 -0.5165 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2043 -0.4786 -0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4142 -1.0108 0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4866 -1.0237 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7024 -0.8813 1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2748 0.6710 2.2442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2316 3.8078 -1.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3546 2.7841 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7029 2.2875 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9920 -3.4644 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 -3.9518 1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2270 -4.9637 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1280 -4.6183 1.9789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3491 3.8697 1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3985 0.8313 -2.0690 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6277 -0.6940 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 5.6359 1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9350 -0.0183 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6640 -1.4678 0.9697 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3234 -1.6131 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 44 1 0 0 0 0
4 22 1 0 0 0 0
4 31 1 0 0 0 0
5 27 1 0 0 0 0
5 46 1 0 0 0 0
6 24 2 0 0 0 0
7 29 1 0 0 0 0
7 47 1 0 0 0 0
8 29 2 0 0 0 0
9 30 2 0 0 0 0
10 31 2 0 0 0 0
11 34 1 0 0 0 0
11 50 1 0 0 0 0
12 34 2 0 0 0 0
13 14 2 0 0 0 0
13 16 1 0 0 0 0
14 15 1 0 0 0 0
15 20 2 0 0 0 0
15 22 1 0 0 0 0
16 17 2 0 0 0 0
16 25 1 0 0 0 0
17 20 1 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 23 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
21 26 2 0 0 0 0
21 28 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 27 2 0 0 0 0
23 30 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
28 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
30 45 1 0 0 0 0
31 32 1 0 0 0 0
32 33 2 0 0 0 0
32 48 1 0 0 0 0
33 34 1 0 0 0 0
33 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(E)-3-carboxyprop-2-enoyl]oxymethyl]-10-formyl-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
4.2 InChl
InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/b4-3+
4.3 InChlKey
VEGGRTFDFMUBPD-ONEGZZNKSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)C=CC(=O)O)O)C(=O)O)C)C=O)O
4.5 lsomeric SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3COC(=O)/C=C/C(=O)O)O)C(=O)O)C)C=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 |
| 金刷把 |
Fallax Cladonia Lichen |
Cladonia fallax |
| 石蕊 |
Reindeer Moss |
Cladonia rangiferina |
| 药用球果紫堇 |
Medicinal Fumaria |
Fumaria officinalis |
| 纵卷石蕊 |
- |
Cladonia convoluta |
7. 相关靶点
8. 相关疾病
