3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-2.7978 1.4436 0.0217 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3015 -0.3905 -0.3947 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1367 -3.3276 0.0432 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0699 -2.3562 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 1.6569 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3017 0.1584 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0673 -0.9475 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8369 0.0567 -0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0546 0.3970 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6235 2.4816 -1.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4538 2.4785 1.3914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2540 -1.2154 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4995 -0.8179 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4456 -2.3109 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 1.1793 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -1.3714 -0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9515 -0.2464 -0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3871 1.0269 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1051 0.6347 0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 0.0536 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6484 0.3640 0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9751 1.3948 -0.8442 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8511 -0.3421 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 0.4877 0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 3.4039 -1.1688 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6851 2.7520 -1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4230 1.9277 -2.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8612 3.4008 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1300 1.9223 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 2.7487 1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1225 -1.7040 0.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6182 -3.2659 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4060 2.1872 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5755 -2.3637 -0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9861 1.9303 -0.3310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2264 1.4408 -0.5388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6316 1.0476 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3169 -0.7160 1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5223 0.9298 -1.6713 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0991 1.8837 -1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6076 2.1775 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5806 -1.0844 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5274 0.3799 1.2370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3954 -0.8632 -0.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 17 1 0 0 0 0
2 19 1 0 0 0 0
3 14 2 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 7 2 0 0 0 0
6 8 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 12 2 0 0 0 0
8 15 1 0 0 0 0
9 13 2 0 0 0 0
9 24 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 16 1 0 0 0 0
13 31 1 0 0 0 0
15 18 2 0 0 0 0
15 33 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
18 35 1 0 0 0 0
19 20 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
20 21 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,2-dimethyl-8-(3-methylbut-2-enoxy)-6H-pyrano[3,2-c]quinolin-5-one
4.2 InChl
InChI=1S/C19H21NO3/c1-12(2)8-10-22-13-5-6-14-16(11-13)20-18(21)15-7-9-19(3,4)23-17(14)15/h5-9,11H,10H2,1-4H3,(H,20,21)
4.3 InChlKey
ZFRVYMWTSKXSSH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC2=C(C=C1)C3=C(C=CC(O3)(C)C)C(=O)N2)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
