3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
0.3605 2.0426 0.8656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4189 -2.9121 -0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 -0.2851 0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 -0.0376 1.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4261 0.6898 0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8972 -0.6011 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0546 0.9090 0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3345 -1.5159 0.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0311 -1.7683 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0261 0.7032 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2597 1.7905 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1992 -0.7942 -0.5701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7648 0.1884 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5573 1.5950 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0261 0.3054 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5863 0.9894 -1.5689 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 -1.2992 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1330 0.5596 2.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 -0.9669 1.7131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9506 -2.3927 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0307 1.7866 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9183 2.8060 0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -1.7903 -0.7667 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2030 2.4497 -0.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0366 0.1562 -1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6410 0.7036 -1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5171 2.0629 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2397 0.8206 -2.5934 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2352 -1.8950 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4215 -1.5307 -1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8441 -1.6512 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 2 0 0 0 0
4 10 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 2 0 0 0 0
6 9 1 0 0 0 0
6 12 2 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
10 13 2 0 0 0 0
10 21 1 0 0 0 0
11 14 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 15 2 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-methylbut-2-enyl)naphthalene-1,4-dione
4.2 InChl
InChI=1S/C15H14O2/c1-10(2)7-8-11-9-14(16)12-5-3-4-6-13(12)15(11)17/h3-7,9H,8H2,1-2H3
4.3 InChlKey
OSDFYZPKJKRCRR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC(=O)C2=CC=CC=C2C1=O)C
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 |
| 菊苣 |
Chicory Herb |
Herba Cichorii |
| 椰泰 |
- |
- |
| 野莴苣 |
Prickly Lettuce |
Lactuca serriola |
| 柚木 |
Common Teak |
Tectona grandis |
| 梓白皮 |
Ovate Catalpa Bast |
Catalpa ovata |
7. 相关靶点
8. 相关疾病
