3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.9772 -2.5888 0.1638 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1112 -0.1286 2.0255 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5950 2.0040 -0.8073 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3271 2.4671 0.5498 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9107 -0.4985 -0.3437 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4272 -0.3118 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4586 0.2572 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0678 -1.0521 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8683 0.5117 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5336 -1.2914 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 -0.6051 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9286 1.0742 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 1.3535 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8371 -2.1181 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5935 0.3063 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3789 -0.0551 -1.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2137 -1.8988 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1340 -0.4291 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4816 1.7922 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6971 0.8424 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 1.9540 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0885 -1.5851 -0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1669 -1.5572 -0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4370 1.3860 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6766 0.1399 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4991 -3.1486 -0.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7422 -0.4567 -2.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3916 -0.4375 -1.9014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 1.0297 -1.8443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8476 -2.7810 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8925 2.7037 0.0365 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7741 0.9856 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 2.9520 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9659 -2.1669 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1335 -1.2561 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9364 -2.2309 0.8389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3285 -3.0641 0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3109 -1.0769 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 37 1 0 0 0 0
2 15 1 0 0 0 0
2 38 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 8 2 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 14 1 0 0 0 0
9 11 1 0 0 0 0
9 19 2 0 0 0 0
11 17 1 0 0 0 0
11 18 2 0 0 0 0
12 13 1 0 0 0 0
14 17 2 0 0 0 0
14 26 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
19 21 1 0 0 0 0
19 31 1 0 0 0 0
20 21 2 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-2-(1-hydroxypropan-2-yl)-8-methylphenanthrene-3,4-dione
4.2 InChl
InChI=1S/C18H16O4/c1-9-4-3-5-12-11(9)6-7-13-15(12)18(22)17(21)14(16(13)20)10(2)8-19/h3-7,10,19-20H,8H2,1-2H3
4.3 InChlKey
GRGPQNRHXNRJFL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C(=O)C(=C3O)C(C)CO
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
