3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 0 0 0 0 0 0999 V2000
0.3025 2.4107 -0.0833 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8277 0.9572 2.3470 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0474 2.2323 -2.1690 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0283 -0.0955 2.3644 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 0.6153 -1.9977 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 1.1503 -2.1853 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0942 1.3498 3.5238 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3259 1.1458 1.1939 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 0.5209 0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6474 -0.0438 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 1.5786 0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8991 1.7567 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6361 0.8502 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5824 0.5291 1.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2759 1.5093 -1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7330 -0.1493 0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7676 0.0412 1.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4034 0.6909 -0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8536 -0.9173 0.3267 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9685 1.1415 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7235 1.7666 -1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5425 1.1881 2.4418 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6341 -1.6528 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7193 -2.2040 -0.4492 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1262 -2.4852 -0.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1983 -3.3740 -0.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8934 -1.9402 -2.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9907 -3.9813 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0955 -4.6222 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6667 -3.5152 1.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5977 3.5465 -2.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2425 0.1240 1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3870 0.2581 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 -0.5016 2.2152 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0829 -1.1216 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7519 -0.3818 -0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3851 2.2588 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1070 -2.1131 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0981 -2.1654 -1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3267 -0.1404 3.0328 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0407 0.0648 -1.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 1.6245 -2.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4798 -1.0495 -1.7867 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6175 -2.6808 -2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2107 -1.7142 -2.8492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4051 -4.3261 0.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4851 -4.3245 -1.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9757 -4.4556 -0.7825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6678 -5.4351 -0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0504 -4.9355 -0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4859 -4.4667 -1.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5799 -3.6488 1.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1036 -4.4023 1.8417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8805 -2.6794 2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1852 4.1689 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 3.5107 -2.1422 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3304 3.9926 -3.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 15 1 0 0 0 0
3 31 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 18 1 0 0 0 0
5 41 1 0 0 0 0
6 20 1 0 0 0 0
6 42 1 0 0 0 0
7 22 2 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
9 20 1 0 0 0 0
10 17 2 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
12 21 1 0 0 0 0
13 17 1 0 0 0 0
15 18 2 0 0 0 0
16 23 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
19 24 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 2 0 0 0 0
21 37 1 0 0 0 0
23 25 2 0 0 0 0
23 38 1 0 0 0 0
24 26 2 0 0 0 0
24 39 1 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,7,9-trihydroxy-1-methoxy-3,8-bis(3-methylbut-2-enyl)benzo[b][1,4]benzodioxepin-6-one
4.2 InChl
InChI=1S/C24H26O7/c1-12(2)6-8-14-10-18-22(23(29-5)20(14)26)30-17-11-16(25)15(9-7-13(3)4)21(27)19(17)24(28)31-18/h6-7,10-11,25-27H,8-9H2,1-5H3
4.3 InChlKey
CZKGIKZOHGKQSQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCC1=CC2=C(C(=C1O)OC)OC3=C(C(=C(C(=C3)O)CC=C(C)C)O)C(=O)O2)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
