3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.4296 -0.2675 1.4430 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4591 1.0857 0.4254 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6198 0.1499 0.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0052 0.2503 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 2.4294 -0.6931 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2604 -0.6653 0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3628 0.0996 -0.6050 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0047 -0.3336 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -0.8910 0.9212 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4763 -0.4742 -1.7028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7515 -0.3321 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8427 0.0303 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0150 -0.1784 -1.5199 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2165 0.0287 -0.4936 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3268 -2.4242 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4503 -0.0210 0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0860 -1.1646 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5879 -0.0189 -1.8896 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5721 -0.8428 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 2.2373 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5090 -1.9543 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1094 3.2567 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3393 -1.7508 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1140 1.1594 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1332 -0.7144 2.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9223 0.7556 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0514 -0.5951 1.6765 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7707 -0.0284 -2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6197 -1.5556 -1.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4653 0.1954 -2.4241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 0.3733 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0066 -2.8261 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3452 -2.8194 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3117 -2.8521 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8972 -2.0132 -0.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9348 -1.4602 0.9249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1350 0.0074 -2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6699 -0.0843 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5445 -1.6166 0.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3256 -2.2346 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3551 -2.8147 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1768 3.4843 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8447 2.8806 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5469 4.1760 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 16 2 0 0 0 0
4 19 2 0 0 0 0
5 20 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 18 2 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[1-(7-methyl-3-methylidene-2-oxo-4,7,8,8a-tetrahydro-3aH-cyclohepta[b]furan-6-yl)-3-oxobutyl] acetate
4.2 InChl
InChI=1S/C17H22O5/c1-9-7-15-14(11(3)17(20)22-15)6-5-13(9)16(8-10(2)18)21-12(4)19/h5,9,14-16H,3,6-8H2,1-2,4H3
4.3 InChlKey
DPSCQKGSAHTWSP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1CC2C(CC=C1C(CC(=O)C)OC(=O)C)C(=C)C(=O)O2
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
