3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
-0.8503 -2.4346 0.5925 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3000 0.0056 -0.1364 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3016 0.9021 -1.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4712 1.7771 -1.5970 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8348 2.4449 -1.7265 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6491 -2.2901 -0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6638 -0.8346 -1.1043 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2527 -0.3094 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6788 -0.7213 -0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3315 -1.7440 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1265 -3.2688 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0674 -2.7309 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9335 -0.1125 -0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2017 -2.1098 1.6749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 -0.4752 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4390 -1.4789 1.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 1.3245 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0961 0.2030 1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5214 1.5650 -0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4265 1.1593 0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3531 2.1504 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0187 2.5765 1.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5479 2.4188 1.3389 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8932 1.9831 0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2500 -0.7786 -2.0313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2163 0.7767 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1326 -0.7403 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1493 -4.2983 -1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7283 -3.2222 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0829 -3.0720 -1.9289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0697 -3.7727 0.1448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4476 -2.1391 0.6430 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7680 -2.6407 -1.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9232 -2.8958 2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0997 -1.7842 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7778 -0.0801 1.8222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3814 1.6683 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 3.2127 2.2022 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4252 1.7014 1.5994 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4676 3.1414 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5613 3.0085 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3847 1.3821 1.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8670 1.3898 -0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5153 2.8634 0.6604 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 19 1 0 0 0 0
4 17 2 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
8 9 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 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 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
16 35 1 0 0 0 0
17 21 1 0 0 0 0
18 20 2 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(9S)-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C19H20O5/c1-5-11(2)18(21)22-15-10-13-14(24-19(15,3)4)8-6-12-7-9-16(20)23-17(12)13/h5-9,15H,10H2,1-4H3/b11-5-/t15-/m0/s1
4.3 InChlKey
RRHCDWLSHIIIIT-GHAIFCDISA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
4.5 lsomeric SMILES
C/C=C(/C)\C(=O)O[C@H]1CC2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C
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
