3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-1.0230 -3.0502 -0.3112 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7916 -0.5543 0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6313 -0.6444 -0.6584 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3494 1.7769 -0.2939 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3998 4.0665 -0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7951 -1.7945 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7403 0.6258 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4624 -0.5681 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5564 -1.7773 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3091 -0.6168 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6132 0.5794 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1592 -3.1657 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3719 1.9233 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0228 -3.8831 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7034 -0.5230 -0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6662 3.0466 0.2285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5497 -0.6821 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7644 3.0271 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1052 -0.5402 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9478 -0.7375 -0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 0.3618 -0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9603 0.1191 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4433 0.1649 0.5182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9542 1.6109 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3100 -0.1114 -0.4989 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8838 1.3462 0.9925 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1305 -3.5800 0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 1.9804 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1950 -4.9384 -0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5628 -1.4187 -1.0287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4975 0.3441 -1.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1333 4.0156 0.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 -1.5887 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3764 0.1777 1.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3361 -1.4068 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1424 -1.5929 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2075 0.1062 -0.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6854 1.0037 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5051 -0.7533 1.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6673 1.5859 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9614 1.7591 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1751 2.4900 -0.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0743 -0.2242 0.2771 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5821 0.7377 -1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3337 -1.0123 -1.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6017 1.2699 1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9005 1.5167 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1319 2.2351 0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 10 1 0 0 0 0
3 17 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
5 18 2 0 0 0 0
6 8 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
7 11 2 0 0 0 0
7 13 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
19 21 2 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,9-bis(3-methylbut-2-enoxy)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H22O5/c1-13(2)7-10-23-18-15-5-6-17(22)26-20(15)21(25-11-8-14(3)4)19-16(18)9-12-24-19/h5-9,12H,10-11H2,1-4H3
4.3 InChlKey
HJMDOAWWVCOEDW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC=C(C)C)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
