3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 38 0 0 0 0 0 0 0999 V2000
-2.1618 -1.1507 -0.2342 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 3.1074 0.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3258 -2.1935 -0.3412 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8837 -2.1011 -0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4586 -0.6018 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 0.8166 -0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 1.7366 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1676 1.0336 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0755 -0.3009 -0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4781 -1.5264 -0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 -0.6517 1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0431 1.8923 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2468 -0.9756 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3621 1.2381 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4601 -0.1451 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 -0.7542 -0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5239 2.0155 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8751 0.0231 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7773 1.4058 0.0314 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9566 -2.8682 0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5860 1.2451 -0.2563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5525 0.7722 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7065 2.0814 0.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4717 2.6244 -0.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3097 -1.5642 -1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3750 -2.5558 -0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5065 -1.1962 -0.4368 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9347 -0.0694 2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6759 -0.2731 1.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5945 -1.6798 1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4743 3.0956 0.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8567 -0.4416 -0.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6777 2.0098 0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8329 -3.9232 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1719 -2.5863 1.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9384 -2.7356 1.3363 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 20 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 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 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 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 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-methoxy-2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
4.2 InChl
InChI=1S/C16H16O4/c1-16(2)8-7-10-13(17)9-5-4-6-11(19-3)12(9)14(18)15(10)20-16/h4-6H,7-8H2,1-3H3
4.3 InChlKey
PZZDIQYEWIHAEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCC2=C(O1)C(=O)C3=C(C2=O)C=CC=C3OC)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
