3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 36 0 0 0 0 0 0 0999 V2000
3.1470 -1.9031 -0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4432 -2.5980 0.0025 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0964 2.5570 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2484 -0.2826 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2435 1.0554 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6674 -0.5235 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6062 0.2791 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5347 0.6052 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 -1.0042 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7606 -1.4190 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7053 1.3972 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6447 2.1308 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 0.1787 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0148 1.9036 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 0.4467 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 -1.7924 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 -1.1709 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -0.8147 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7023 -1.9352 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9989 1.2767 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8749 1.6133 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2931 3.1594 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6498 2.7861 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7502 -2.7202 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2110 -1.7454 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5923 -0.9434 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 -2.9277 -0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8753 1.9058 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0257 0.8965 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8742 1.9048 -0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7321 2.2256 -0.8981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9235 1.2944 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 2.2258 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 5 2 0 0 0 0
4 6 1 0 0 0 0
4 10 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 16 2 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 10 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 17 2 0 0 0 0
13 20 1 0 0 0 0
14 23 1 0 0 0 0
15 18 1 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
17 25 1 0 0 0 0
18 19 2 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
20 28 1 0 0 0 0
20 29 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
21 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,8-dimethylnaphtho[2,1-f][1]benzofuran-7,11-dione
4.2 InChl
InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)18-14(16(13)19)10(2)8-21-18/h3-8H,1-2H3
4.3 InChlKey
XYKZSUXWBGUGQV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CC3=C(C2=CC=C1)C(=O)C4=C(C3=O)C(=CO4)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
7. 相关靶点
8. 相关疾病
