3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 38 0 1 0 0 0 0 0999 V2000
-3.1925 1.9372 0.0992 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0666 -2.5528 0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4879 2.5523 0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0802 -0.3213 0.1264 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6004 -0.2792 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3901 1.1630 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1904 0.9786 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 0.2633 0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2244 -1.0683 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6697 -1.4007 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7720 1.3674 0.1479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7198 -1.2200 -0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6546 0.5247 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5401 -0.5890 -0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6742 -2.1352 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0401 -1.8935 0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9317 -0.4071 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2693 1.8034 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4883 0.8638 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6561 1.9696 -0.1822 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 -1.5561 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4344 -0.6094 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1764 1.5269 0.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7131 1.3501 -1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5228 -2.2757 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3378 -1.0050 -1.9272 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8061 -1.0813 -0.9373 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3327 -3.1663 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6872 -2.7669 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6877 2.7179 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5629 1.0109 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0777 2.9683 -0.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9375 -1.2194 -0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8045 -2.1387 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7256 -2.2026 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
2 10 2 0 0 0 0
3 11 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 16 2 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 20 1 0 0 0 0
18 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 32 1 0 0 0 0
21 33 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,8-dimethyl-8,9-dihydronaphtho[2,1-f][1]benzofuran-7,11-dione
4.2 InChl
InChI=1S/C18H14O3/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/h3-7,10H,8H2,1-2H3
4.3 InChlKey
KXNYCALHDXGJSF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1COC2=C1C(=O)C3=C(C2=O)C4=CC=CC(=C4C=C3)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
