3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.4065 -0.5787 -0.8059 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 1.2666 0.2782 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7172 -3.0565 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7630 -2.6207 -1.6399 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3785 1.7320 1.4699 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0019 -0.5249 -0.4961 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6971 0.2022 0.8562 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6076 0.2603 -1.6524 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3785 1.6248 0.9063 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9789 1.6982 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1284 0.2466 1.0781 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2687 2.4090 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2971 -1.8163 -0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3186 -0.6575 1.9993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5000 -1.0637 0.7436 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -1.9528 -0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8938 2.5057 2.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7049 -1.6604 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7916 -2.8692 0.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6800 -1.1089 2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 1.4357 0.4292 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4953 1.1973 -0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6526 0.8736 -2.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8348 1.3269 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7702 1.1306 -2.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4512 -0.0707 -2.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 1.4681 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7328 2.2040 -2.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0651 1.7897 -1.4312 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 0.4884 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7190 3.4029 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2246 2.5850 -0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0733 -0.2551 2.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9699 -1.6952 1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4109 -0.6943 1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8539 2.8199 1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9817 1.9930 3.0281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 3.4157 2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5169 -3.6700 0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 -0.6175 1.6232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1118 -1.9144 2.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2170 -0.4078 2.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1992 0.9796 -3.0155 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7969 1.5530 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2832 -0.1534 -2.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3458 1.5895 0.0558 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5744 0.4497 -1.7220 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2950 0.7013 -2.9038 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2217 2.0875 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 16 1 0 0 0 0
3 19 1 0 0 0 0
4 13 2 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 17 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 15 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 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
4. 国际命名与标识
4.1 IUPAC Name
(6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5-dien-8-yl) (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H24O5/c1-6-10(2)18(22)24-17-14-11(3)9-23-15(14)16(21)20-13(25-20)8-7-12(4)19(17,20)5/h6,9,12-13,17H,7-8H2,1-5H3/b10-6+
4.3 InChlKey
DYUUYSPIUJKIFD-UXBLZVDNSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1C2=C(C(=O)C34C1(C(CCC3O4)C)C)OC=C2C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)OC1C2=C(C(=O)C34C1(C(CCC3O4)C)C)OC=C2C
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
