3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
2.8039 -1.5264 -0.1037 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8089 1.3657 0.8966 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8518 -1.4109 0.9061 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0373 -1.6041 -0.5880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7079 0.6438 0.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 -0.7507 0.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9945 1.2960 -0.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5207 1.3423 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6715 0.6561 0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6952 -0.7376 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4726 -1.4493 0.4019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0717 0.5332 -0.3780 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0859 2.7939 -0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0308 -0.9388 -0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2586 2.2452 -0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3291 -2.2839 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7496 2.3046 -0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8140 -2.3875 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 1.9467 -1.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6629 -2.0385 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5118 2.4295 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4759 -2.5357 0.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0383 0.9814 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8086 3.2133 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4282 3.2140 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1022 3.1384 -0.3853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8534 3.2453 0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9068 1.9131 -1.1172 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0365 -1.9182 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8885 -3.2763 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2127 2.6648 0.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2193 -2.7743 0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6163 2.0139 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1264 1.5808 -2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7332 -2.1388 -0.8338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 -1.6477 -1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 16 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
6 11 2 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 22 1 0 0 0 0
12 14 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 18 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 19 2 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 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
4-methyl-6,7-bis(prop-2-enoxy)chromen-2-one
4.2 InChl
InChI=1S/C16H16O4/c1-4-6-18-14-9-12-11(3)8-16(17)20-13(12)10-15(14)19-7-5-2/h4-5,8-10H,1-2,6-7H2,3H3
4.3 InChlKey
NIMZYAZRYDGJJI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=CC(=C(C=C12)OCC=C)OCC=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
