3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-2.3265 2.5980 -0.4159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -2.5594 -0.2064 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1184 -1.9651 0.5347 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8824 0.3964 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2639 -1.0692 0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3592 0.5763 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5037 -2.0427 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4673 -0.5179 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0097 -1.9308 -0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4942 1.2534 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 0.8361 -1.1907 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0615 -0.2706 -0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8248 1.8743 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4559 1.0408 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 2.1015 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9351 -1.3758 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9142 1.2989 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8339 0.3359 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3753 -1.0540 0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3178 0.5500 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9465 -0.2420 -1.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9390 0.1659 1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0461 -1.3026 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3425 -1.2208 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8344 -3.0685 -0.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7120 -1.8521 -1.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7813 -2.4340 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5168 -2.4747 -0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9995 1.0537 2.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 1.0355 1.4038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4139 2.3278 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3694 1.9065 -1.3751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6005 0.6552 -1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0893 0.3039 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4745 2.7437 0.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 3.1328 0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5814 1.5995 -0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8992 -1.3258 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4690 -0.0033 -2.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0078 0.0166 -1.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3953 0.6168 2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9970 -0.9129 1.4826 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9700 0.5370 1.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1859 2.5956 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 44 1 0 0 0 0
2 16 2 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 15 2 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
15 36 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-hydroxy-8,8-dimethyl-2-propan-2-yl-6,7-dihydro-5H-phenanthrene-3,4-dione
4.2 InChl
InChI=1S/C19H22O3/c1-10(2)14-16(20)12-7-8-13-11(6-5-9-19(13,3)4)15(12)18(22)17(14)21/h7-8,10,20H,5-6,9H2,1-4H3
4.3 InChlKey
UPLOJIODCUTBOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=C(C2=C(C3=C(C=C2)C(CCC3)(C)C)C(=O)C1=O)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 |
| 罗汉松叶 |
Longleaf Podocarpus Leaf Equivalent plant: Podocar |
Podocarpus macrophyllus |
7. 相关靶点
8. 相关疾病
