3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 0 0 0 0 0 0999 V2000
-0.6193 -0.5201 -0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7734 1.9914 -1.0276 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0351 4.1657 0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5214 -3.5953 2.1054 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1035 1.3713 0.9789 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 1.2894 -1.6350 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 1.5608 2.3558 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5048 1.8887 0.3263 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2314 -0.6919 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0200 -1.0317 -1.1303 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4982 0.6115 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8138 -2.3364 -1.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1862 0.6518 -0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1210 1.7885 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6030 -2.6240 -2.2877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5177 1.8679 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 -0.1142 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5074 -0.8625 -0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8084 -0.5437 0.5485 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4405 3.0058 0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1371 3.0509 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3622 -0.4886 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3675 0.4838 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0678 0.1937 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4234 -3.8978 -2.1607 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8265 1.0799 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4551 -2.0397 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7491 -1.7080 1.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6190 -0.2458 -1.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 -2.4568 1.3618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4887 1.7569 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6045 0.7115 -1.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 -4.3131 2.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5375 -1.5116 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 -0.7086 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3262 -1.1051 -1.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7096 -0.2117 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1271 -3.1661 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5029 -2.2663 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2748 -1.7861 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9154 -2.7202 -3.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 3.9953 -0.1360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0984 -1.2564 -0.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8079 -0.9876 0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8941 1.0131 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6483 1.2466 0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7790 -4.7618 -1.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9782 -4.0851 -3.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1452 -3.8196 -1.3414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4792 -2.5898 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 -2.0408 1.8879 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1071 -0.7494 -0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3410 -1.0202 -1.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9273 1.4824 -0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1562 1.2062 -2.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4921 0.1688 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4116 4.9019 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4573 1.5386 2.6899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5232 -3.7187 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0401 -4.6893 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4241 -5.1868 2.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 57 1 0 0 0 0
4 30 1 0 0 0 0
4 33 1 0 0 0 0
5 24 2 0 0 0 0
6 26 2 0 0 0 0
7 31 1 0 0 0 0
7 58 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 34 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
14 20 1 0 0 0 0
14 31 1 0 0 0 0
15 25 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 26 1 0 0 0 0
18 27 2 0 0 0 0
19 24 1 0 0 0 0
19 28 1 0 0 0 0
20 21 2 0 0 0 0
21 42 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
23 29 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
27 30 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 32 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
32 54 1 0 0 0 0
32 55 1 0 0 0 0
32 56 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-9-methoxy-6-oxo-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylic acid
4.2 InChl
InChI=1S/C25H28O8/c1-4-6-8-9-15-21(24(28)29)18(27)13-20-23(15)32-19-12-14(31-3)11-16(17(26)10-7-5-2)22(19)25(30)33-20/h11-13,27H,4-10H2,1-3H3,(H,28,29)
4.3 InChlKey
JHEWMLHQNRHTQX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=C(C(=CC2=C1OC3=CC(=CC(=C3C(=O)O2)C(=O)CCCC)OC)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
