3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
-3.3549 -1.8917 -0.0502 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6457 -2.5809 -0.2315 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2955 2.5654 0.0372 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 0.3970 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 -1.0642 -0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3445 0.5791 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4599 -2.0482 0.4482 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4439 -0.5208 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9873 -1.9342 0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4535 0.8188 1.3075 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5286 1.2686 -1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0390 -0.2766 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8217 1.8862 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4438 1.0605 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4528 2.1270 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9680 -1.4095 -0.1007 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9044 1.4060 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8083 0.2892 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3360 -0.9953 -0.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2173 0.1909 0.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5011 -1.1576 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 1.2903 0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3392 -1.2193 -0.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1120 -1.2825 -1.4359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5989 -1.8684 1.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8049 -3.0711 0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4407 -2.5059 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8304 -2.4060 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5331 0.6351 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2991 1.8871 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9866 0.2762 2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4352 2.3406 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6014 1.0557 -1.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0762 1.0777 -2.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4834 2.7488 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1106 3.1583 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4177 -1.7299 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2248 0.9116 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0415 1.8966 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1028 1.9404 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 16 2 0 0 0 0
3 17 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 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,4,8-trimethyl-2,3-dihydro-1H-naphtho[2,1-f][1]benzofuran-7,11-dione
4.2 InChl
InChI=1S/C19H18O3/c1-10-9-22-18-14(10)16(20)12-6-7-13-11(15(12)17(18)21)5-4-8-19(13,2)3/h6-7,9H,4-5,8H2,1-3H3
4.3 InChlKey
QHGPIJMPUOVBOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C3=C(C2=O)C4=C(C=C3)C(CCC4)(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 |
| 楮实子 |
Broussonetiae Fructus |
- |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
| 胶质鼠尾草 |
Sticky Clary |
Salvia glutinosa |
7. 相关靶点
8. 相关疾病
