3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
4.2296 0.9003 -0.0612 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2394 2.4297 -0.2844 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3405 2.5556 -0.2527 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7379 -2.7615 0.1644 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2177 -1.8660 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7339 0.6654 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8424 -0.6651 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7954 0.4867 -0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6832 -0.8993 -0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4091 1.3356 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6426 -1.5431 0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 1.5521 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0612 1.0823 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1633 -1.2425 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8375 -1.6914 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2615 -0.4719 0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0970 -1.0947 -0.0278 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2086 0.2897 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 -1.0374 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 3.1672 0.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4729 -1.1917 -0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9174 2.2645 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9455 2.1313 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2544 -2.3206 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7712 -2.7734 0.1226 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1604 0.8079 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2051 -0.7715 -0.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -2.1290 0.1969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1761 -0.6343 0.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2416 4.2305 0.6976 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3276 3.0018 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 2.8869 1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5950 -0.6692 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2539 -1.9577 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6244 -0.5293 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 20 1 0 0 0 0
3 10 2 0 0 0 0
4 11 2 0 0 0 0
5 17 1 0 0 0 0
5 21 1 0 0 0 0
6 7 2 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 18 2 0 0 0 0
14 16 2 0 0 0 0
14 24 1 0 0 0 0
15 17 2 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
18 26 1 0 0 0 0
19 27 1 0 0 0 0
19 28 1 0 0 0 0
19 29 1 0 0 0 0
20 30 1 0 0 0 0
20 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
7,9-dimethoxy-3-methyl-1H-benzo[g]isochromene-5,10-dione
4.2 InChl
InChI=1S/C16H14O5/c1-8-4-10-12(7-21-8)16(18)14-11(15(10)17)5-9(19-2)6-13(14)20-3/h4-6H,7H2,1-3H3
4.3 InChlKey
ITUSOEBAIVROCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(CO1)C(=O)C3=C(C2=O)C=C(C=C3OC)OC
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
