3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.2971 -0.6795 -1.3309 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0691 1.8500 -0.7080 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -2.9442 0.2814 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3253 -1.4320 1.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7977 3.2936 -1.1086 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0408 -3.3185 -0.1428 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4850 -0.5490 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 0.6446 0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5315 0.6034 -0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0633 -0.6081 -0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 -0.5298 1.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3810 1.1919 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 -1.7697 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3009 -0.1637 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6256 -1.8006 -0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4553 1.6566 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4411 1.9557 0.4894 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2920 -1.0504 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4198 2.1878 -0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9502 -0.4576 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4336 0.7671 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 -0.5847 0.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5998 3.0888 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1562 0.1306 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2238 -2.4660 -0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2109 0.1649 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5483 0.8190 1.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0046 -1.4183 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 0.2945 1.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1753 -2.7524 -0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4442 2.0319 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4998 2.0813 1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8888 2.8165 0.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7433 -0.9616 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2648 1.1255 1.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9647 3.6942 0.1088 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6536 3.4940 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3188 3.2019 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5111 -2.8035 0.2869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3676 -2.7796 -1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8725 -0.3318 -1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1188 -0.3431 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4616 1.1997 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9368 0.5431 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4982 1.9052 1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5786 0.5558 1.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9758 -0.9288 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 9 1 0 0 0 0
2 19 1 0 0 0 0
3 13 1 0 0 0 0
3 39 1 0 0 0 0
4 22 1 0 0 0 0
4 47 1 0 0 0 0
5 19 2 0 0 0 0
6 25 2 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
9 10 2 0 0 0 0
10 15 1 0 0 0 0
11 20 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 19 1 0 0 0 0
13 15 2 0 0 0 0
14 18 1 0 0 0 0
15 30 1 0 0 0 0
16 21 2 0 0 0 0
16 23 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 22 1 0 0 0 0
21 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 26 1 0 0 0 0
24 27 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,9-dihydroxy-4,7-dimethyl-3-(3-methylbut-2-enyl)-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
4.2 InChl
InChI=1S/C21H20O6/c1-10(2)5-6-13-12(4)19-17(8-16(13)24)26-20-14(9-22)15(23)7-11(3)18(20)21(25)27-19/h5,7-9,23-24H,6H2,1-4H3
4.3 InChlKey
FMQCQXQSBWELFR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C(C(=C3C)CC=C(C)C)O)C=O)O
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
