3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-3.9931 0.2042 0.0021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 0.1925 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3952 1.4500 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1779 0.2130 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5321 -1.0113 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1830 -2.2200 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2764 -1.0177 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5373 1.4217 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2673 1.5802 -1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2668 1.5804 1.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5782 -2.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9363 -0.9909 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 1.4231 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6305 0.2192 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 -3.5499 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6604 2.7271 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 2.3533 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3623 -1.0513 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0622 2.3942 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0349 0.8009 -1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7810 2.5479 -1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6544 1.5145 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6535 1.5151 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7806 2.5482 1.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0342 0.8011 1.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1383 -3.1531 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 -1.9098 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -3.6620 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1263 -3.6630 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2092 -4.3811 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9725 3.5799 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2870 2.8195 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2825 2.8198 0.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3528 1.1048 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 34 1 0 0 0 0
2 3 1 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
5 6 2 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 11 2 0 0 0 0
7 18 1 0 0 0 0
8 13 2 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,8-dimethyl-5-propan-2-ylnaphthalen-2-ol
4.2 InChl
InChI=1S/C15H18O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h5-9,16H,1-4H3
4.3 InChlKey
RIWNMJBJRPCUBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=C(C(=CC2=C(C=C1)C(C)C)C)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 |
| 鸡嗉子 |
Evergreen Dogwood |
Cornus capitata [Syn. Dendrobenthamia capitata ] |
| 雷丸 |
Thunder Ball |
omphalia |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 山茱萸 |
Asiatic Cornelian Cherry Fruit |
Fructus Corni |
7. 相关靶点
8. 相关疾病
