3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
1.3121 -0.8491 -0.4513 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1206 1.6208 -0.4006 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0699 -0.5136 0.7514 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1599 -3.1375 0.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2320 3.8971 -0.6278 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0078 0.5923 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6531 0.4761 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0138 -0.7615 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7409 -0.5651 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7524 -1.9110 0.1150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1127 -1.8135 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6102 1.9143 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2262 -0.7812 0.6421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8705 2.9937 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4345 2.8963 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6283 -0.8651 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6063 0.0554 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9641 -0.2139 -0.3723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4820 1.3935 0.8933 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9840 -0.5982 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1621 -3.8297 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -2.7136 0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6619 2.0243 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0393 0.1280 1.2191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0540 -1.6349 1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 3.9842 -0.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8548 -1.7981 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2020 0.5387 -1.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7323 -0.1770 0.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0240 -1.1973 -0.8505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 2.1924 0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 1.6022 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1813 1.4574 1.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9118 -1.5789 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7958 0.1919 -1.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9972 -0.4759 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 -4.7860 -1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3731 -3.2535 -1.9215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1878 -4.0253 -1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 7 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 15 2 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 8 1 0 0 0 0
8 10 2 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
11 22 1 0 0 0 0
12 14 2 0 0 0 0
12 23 1 0 0 0 0
13 16 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
16 17 2 0 0 0 0
16 27 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 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
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5,7-dimethoxy-8-(3-methylbut-2-enoxy)chromen-2-one
4.2 InChl
InChI=1S/C16H18O5/c1-10(2)7-8-20-16-13(19-4)9-12(18-3)11-5-6-14(17)21-15(11)16/h5-7,9H,8H2,1-4H3
4.3 InChlKey
BSOMOYSKROCRIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=C(C=C(C2=C1OC(=O)C=C2)OC)OC)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
