3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 1 0 0 0 0 0999 V2000
-1.5450 2.5345 -1.0600 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7432 -2.2019 -0.1260 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5020 2.5865 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0819 2.3767 0.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7273 -0.7898 0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2613 0.5971 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1907 -0.8009 0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6128 1.7028 -0.2742 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4187 0.3941 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1108 1.7468 -0.0097 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2933 -1.1816 -1.2756 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2628 -1.7955 1.1547 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0005 0.2887 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5291 -2.0435 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 -0.9813 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1423 -2.1355 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 1.4941 0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0734 -1.0275 -0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9393 0.0340 0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4038 1.3602 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2379 -0.5060 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0672 -1.8732 -0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5194 0.2211 -0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0642 0.7737 1.5954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3505 0.6429 0.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8187 1.5817 -1.3446 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0529 2.6723 -0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9457 2.2612 0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8991 -0.5467 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0378 -2.2154 -1.5368 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3863 -1.1037 -1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3496 -1.7022 1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0643 -2.8362 0.8781 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8088 -1.6227 2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0949 -2.9703 -0.0991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3163 -3.1179 -0.1586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4829 1.9801 -1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7483 -2.7081 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3706 -0.4650 -0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5730 0.8977 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6309 0.8149 0.8347 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 18 1 0 0 0 0
2 22 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]benzofuran-10,11-dione
4.2 InChl
InChI=1S/C19H18O4/c1-9-8-23-18-10-4-5-11-15(12(20)6-7-19(11,2)3)14(10)17(22)16(21)13(9)18/h4-5,8,12,20H,6-7H2,1-3H3
4.3 InChlKey
UPCWCCRFMPIOAP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C(=O)C3=C2C=CC4=C3C(CCC4(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 |
| 楮实子 |
Broussonetiae Fructus |
- |
| 川木通 |
Armand Clematis Stem |
Caulis Clematidis Armandii |
| 丹参 |
root of Ligulilobe sage |
Radix Salviae liguliobae |
7. 相关靶点
8. 相关疾病
