3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 0 0 0 0 0 0999 V2000
-1.1174 0.5921 -0.8954 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9424 2.8882 0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0550 -1.9474 0.3576 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7670 0.7089 0.7561 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 -4.2358 0.2738 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2577 0.6267 -0.5774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 0.5378 -0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3948 0.6335 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 0.5816 0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1165 1.7278 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0667 -0.6912 -0.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 1.6414 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3882 -0.7143 0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7543 0.7217 -0.2406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1177 0.4443 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8199 3.1154 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3956 -1.9540 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9582 3.7731 0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0358 -3.1116 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4315 -3.1655 0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9789 0.1768 0.3996 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4050 0.2601 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7684 -0.4409 1.3626 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6379 -0.2821 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0014 -0.9830 0.9997 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4361 -0.9036 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3550 -0.2326 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3131 1.5176 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2815 1.4770 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3544 -0.2709 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2235 1.4542 0.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1871 -0.3240 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -0.1353 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8275 1.6524 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1437 0.4174 0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8905 3.5788 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3711 -1.9568 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2153 4.8156 0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 -4.0550 -0.5596 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8277 0.7600 -1.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4334 -0.5051 2.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9799 -0.2148 -2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6232 -1.4667 1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3968 -1.3243 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 13 1 0 0 0 0
3 20 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 20 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
12 15 1 0 0 0 0
13 15 2 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
19 20 1 0 0 0 0
19 39 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 40 1 0 0 0 0
23 25 2 0 0 0 0
23 41 1 0 0 0 0
24 26 2 0 0 0 0
24 42 1 0 0 0 0
25 26 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-phenoxybutoxy)furo[3,2-g]chromen-7-one
4.2 InChl
InChI=1S/C21H18O5/c22-20-9-8-16-19(26-20)14-18-17(10-13-24-18)21(16)25-12-5-4-11-23-15-6-2-1-3-7-15/h1-3,6-10,13-14H,4-5,11-12H2
4.3 InChlKey
KINMYBBFQRSVLL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OCCCCOC2=C3C=CC(=O)OC3=CC4=C2C=CO4
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
