3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
2.3145 -1.2805 1.5160 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0769 -1.7198 -0.6489 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1163 -1.1154 -2.6312 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0213 1.3737 2.1626 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4727 1.8326 1.6794 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7260 -1.0062 -1.3722 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6922 -0.0355 -0.5948 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1615 -0.4805 -0.7774 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3230 -0.0962 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 -1.6558 0.1452 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5437 1.3868 -1.1679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2066 -0.9735 -1.4158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1108 -0.6630 1.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9720 0.5217 1.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8929 -2.1128 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3408 2.3635 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1969 0.0998 0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7950 -0.7569 3.2815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 -0.9547 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9555 -1.0824 0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3190 3.1797 -0.8021 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3918 0.7848 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1934 -3.3723 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3924 -1.3371 -1.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 0.4147 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 3.1863 -2.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0874 4.1442 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5724 -0.6453 -0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 -0.7524 -1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8362 0.3464 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7936 -2.4885 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8116 1.3911 -2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5050 1.7099 -1.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0841 2.4519 0.6878 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 0.0231 3.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2727 -0.6721 3.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1140 -1.7291 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9531 -1.5351 0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 -0.5768 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9690 -0.3323 -0.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4190 -4.1118 -0.5488 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2226 -3.6933 -0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3919 -2.1692 -1.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4915 0.9572 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0717 3.8653 -2.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6884 2.1926 -2.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7493 3.5337 -2.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7416 4.1234 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9659 5.1664 -0.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1529 3.8930 0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5880 2.1310 1.9385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4434 -0.4215 -1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 19 1 0 0 0 0
3 12 2 0 0 0 0
4 14 2 0 0 0 0
5 22 1 0 0 0 0
5 51 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
15 20 1 0 0 0 0
15 23 2 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 22 2 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 26 1 0 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 28 1 0 0 0 0
24 43 1 0 0 0 0
25 28 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8,10-dihydroxy-1-methyl-4a-(3-methylbut-2-enyl)-3-prop-1-en-2-yl-3,4-dihydropyrano[4,3-c][1]benzoxepine-5,11-dione
4.2 InChl
InChI=1S/C22H24O6/c1-11(2)6-7-22-10-17(12(3)4)27-13(5)19(22)20(25)18-15(24)8-14(23)9-16(18)28-21(22)26/h6,8-9,17,23-24H,3,7,10H2,1-2,4-5H3
4.3 InChlKey
DAJJGOFZNXRZGK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C(=O)C3=C(C=C(C=C3OC(=O)C2(CC(O1)C(=C)C)CC=C(C)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
