3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
0.6719 -2.5802 -0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1604 -2.1602 0.3908 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7233 0.5616 0.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1924 0.7005 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1685 -0.8080 -0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3628 -0.4538 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4722 1.6493 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1524 0.6732 1.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0443 -0.2983 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3088 -1.9398 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5909 1.9678 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0115 -1.7662 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6226 0.9815 -0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 2.1063 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9607 0.1831 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9897 -1.4424 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0760 1.1815 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4415 0.3855 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4507 -1.2000 0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9163 1.0194 -1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8540 1.2392 1.2366 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1428 -0.7937 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2089 -1.0105 -0.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3529 2.6457 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1164 1.6947 -1.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5492 1.4446 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8828 1.6499 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2373 0.5576 1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 -0.0888 2.1515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7596 -2.9206 0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1885 2.8745 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4392 -2.6059 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2164 3.1089 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4220 2.2080 -0.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9587 -0.5766 0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5275 2.0346 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6109 0.4196 -2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0101 1.0853 -1.2819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5049 0.7952 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4593 2.2595 1.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9457 1.3144 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 2 0 0 0 0
4 11 1 0 0 0 0
5 10 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 2 0 0 0 0
9 16 1 0 0 0 0
10 12 2 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8,8-dimethyl-2-propan-2-yl-7H-phenanthrene-3,4-dione
4.2 InChl
InChI=1S/C19H20O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h5-8,10-11H,9H2,1-4H3
4.3 InChlKey
FQRLDPKLRMEKLQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC2=C(C3=C(C=C2)C(CC=C3)(C)C)C(=O)C1=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 |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 红根草 |
Hispid Sage |
Salvia prionitis |
| 槐花 |
flower bud of Japanese pagodatree |
flos Sophorae |
| 苦参 |
root of Lightyellow sophora |
Radix Sophorae flavescentis |
7. 相关靶点
8. 相关疾病
