3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-2.1483 -2.5947 0.3876 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8239 1.9888 -0.5890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4930 2.4674 0.6507 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1094 -0.5123 -0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6234 -0.3219 -0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2715 0.2548 0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2540 -1.0558 0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6787 0.5120 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7181 -1.2981 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5494 -0.6035 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 1.0638 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7233 1.3498 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 -2.1206 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0244 -1.8986 -0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9420 -0.4247 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7602 0.2772 1.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6900 -0.1047 -1.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2888 1.7938 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5029 0.8481 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6755 1.9582 -0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8967 -1.5790 -0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3551 -1.5702 0.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -3.1524 -0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6572 -2.7799 -0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6857 1.3614 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3147 0.0209 2.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8280 0.0367 1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 -0.5456 -2.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7360 0.9773 -1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7210 -0.4693 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 2.7041 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5784 0.9933 -0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 2.9571 -0.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7302 -2.1686 -1.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9411 -1.2478 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7893 -2.2179 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4724 -3.0643 0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 37 1 0 0 0 0
2 11 2 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
4 22 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 18 2 0 0 0 0
10 14 1 0 0 0 0
10 15 2 0 0 0 0
11 12 1 0 0 0 0
13 14 2 0 0 0 0
13 23 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 21 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 20 2 0 0 0 0
19 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
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-8-methyl-2-propan-2-ylphenanthrene-3,4-dione
4.2 InChl
InChI=1S/C18H16O3/c1-9(2)14-16(19)13-8-7-11-10(3)5-4-6-12(11)15(13)18(21)17(14)20/h4-9,19H,1-3H3
4.3 InChlKey
PVIJIAVGFMTLEI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)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 |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 甘西鼠尾草 |
Przewalsk Sage |
Salvia przewalskii |
7. 相关靶点
8. 相关疾病
