3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 35 0 0 0 0 0 0 0999 V2000
-2.1231 -1.1077 0.1424 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4028 2.9413 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2484 -2.3966 0.0984 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8019 -2.5568 0.0251 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3636 -0.4114 -0.0751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3587 0.9651 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1672 1.8062 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9179 0.9762 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9582 -0.3663 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4574 -1.2817 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6231 -0.3179 -1.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3710 1.7165 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2902 -1.1713 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6182 0.9323 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 -0.4605 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7718 -1.1938 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 1.5951 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9978 -0.5304 -0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0372 0.8618 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 0.8283 1.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2927 1.5068 0.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0424 2.6332 0.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 2.2503 -0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 -1.4219 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 -0.8382 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4657 -2.2842 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5765 0.1770 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 0.2290 -2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6443 -1.3172 -2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9079 2.6801 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9329 -1.0842 -0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9924 1.3771 -0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7246 -2.8631 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 9 1 0 0 0 0
2 12 2 0 0 0 0
3 13 2 0 0 0 0
4 16 1 0 0 0 0
4 33 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
14 17 1 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
17 19 2 0 0 0 0
17 30 1 0 0 0 0
18 19 1 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-hydroxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
4.2 InChl
InChI=1S/C15H14O4/c1-15(2)7-6-9-12(17)8-4-3-5-10(16)11(8)13(18)14(9)19-15/h3-5,16H,6-7H2,1-2H3
4.3 InChlKey
MYROJYNCTNKRCD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3O)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
