3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-0.6819 -0.2402 -2.0318 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 -1.6339 -0.4711 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3605 2.0790 0.4547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5197 0.9179 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0607 0.2314 -2.9090 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0631 0.2306 2.0448 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0191 -0.6854 0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 -0.4540 0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9652 0.3453 0.0945 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9312 -0.4541 1.6065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 -2.0082 -0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2329 -0.2332 -0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3164 0.0480 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6007 -0.0107 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -0.0104 0.7049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2946 -0.2326 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7752 -2.3048 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7218 -1.2801 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 1.7422 0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0698 -0.6856 2.8072 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4559 -3.1469 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3243 1.1263 -0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4732 0.2223 -1.7557 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 0.2232 0.9224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5596 2.7963 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8493 2.5125 0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9103 0.4524 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4169 0.4527 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7023 -0.2331 2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0919 -3.3366 -0.3865 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7047 0.0842 2.8854 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6506 -0.6436 3.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3993 -1.6735 2.7735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9596 -4.1088 -0.1904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0639 -3.2151 0.9201 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2753 -3.0489 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2348 3.8224 0.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5916 3.3032 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 0.6233 -2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4753 0.6239 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3524 -0.0826 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 -2.5992 -0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 41 1 0 0 0 0
2 18 1 0 0 0 0
2 42 1 0 0 0 0
3 19 2 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 16 2 0 0 0 0
10 20 1 0 0 0 0
11 17 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
13 18 2 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
14 23 1 0 0 0 0
15 16 1 0 0 0 0
15 24 1 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 25 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
25 26 2 0 0 0 0
25 37 1 0 0 0 0
26 38 1 0 0 0 0
27 28 2 0 0 0 0
27 39 1 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-hydroxy-6-(4-hydroxy-2-methyl-5,8-dioxonaphthalen-1-yl)-7-methylnaphthalene-1,4-dione
4.2 InChl
InChI=1S/C22H14O6/c1-9-7-11-12(23)3-4-13(24)19(11)22(28)18(9)17-10(2)8-16(27)20-14(25)5-6-15(26)21(17)20/h3-8,27-28H,1-2H3
4.3 InChlKey
OEEOHKZVBKYMBA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=O)C=CC2=O)C(=C1C3=C4C(=O)C=CC(=O)C4=C(C=C3C)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 |
| 假荆芥 |
Catnip |
Nepeta cataria |
| 君迁子 |
Dateplum Persimmon |
Diospyros lotus |
| 木天蓼 |
Silvervine Actinidia |
Actinidia polygama |
7. 相关靶点
8. 相关疾病
