3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 62 0 1 0 0 0 0 0999 V2000
1.4579 0.1206 0.8555 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 2.6171 0.2830 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6472 2.4206 -1.9759 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4287 -0.1408 -0.1757 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9179 1.4552 0.7006 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2202 0.9437 -1.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7613 2.1221 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8193 -0.0126 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5719 1.3388 0.2787 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2690 -1.5850 -0.6931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0850 2.1899 2.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3983 0.3944 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9372 -0.9671 1.6534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9059 -0.2817 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9199 -1.9418 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8192 0.1965 0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0166 -2.7480 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3065 -1.2166 0.8327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2552 -3.1187 -1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6996 3.0351 -0.9192 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4264 -2.1354 -1.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1315 -2.2132 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0966 -3.3936 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0093 -1.4643 2.1391 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3318 4.3849 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 0.6753 -1.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0773 1.1909 -1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 2.6339 0.0259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2128 2.8644 -0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9557 0.9995 0.8723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 0.8789 -0.7176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5016 -2.3189 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9778 -1.7746 -1.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5548 1.6749 2.8407 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7257 3.2222 1.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1385 2.2100 2.3355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4859 0.8080 2.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 -0.5684 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8279 -0.7059 2.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0875 -0.9060 2.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0766 -2.0109 1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8845 -0.0915 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8605 0.3647 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9369 -1.3230 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7282 -1.5422 -2.2593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8744 0.4413 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5041 0.9057 1.0982 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 -3.1748 -2.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5752 -4.1349 -1.2542 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -2.3805 -2.1574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0741 -1.1259 -1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5288 -3.1972 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8375 -3.2901 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8760 -2.9510 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3101 -4.4616 0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 -1.2233 2.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3211 -2.5079 2.2525 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9058 -0.8400 2.2120 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5846 5.1068 -0.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7232 4.7157 -1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1606 4.3257 -0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 20 2 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 3 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 22 2 3 0 0 0
18 24 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1,5,9-trimethyl-12-propan-2-yl-15-oxabicyclo[10.2.1]pentadeca-5,9-dien-2-yl) acetate
4.2 InChl
InChI=1S/C22H36O3/c1-16(2)22-13-12-18(4)9-7-8-17(3)10-11-20(24-19(5)23)21(6,25-22)14-15-22/h8,12,16,20H,7,9-11,13-15H2,1-6H3
4.3 InChlKey
HVBACKJYWZTKCA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CCCC(=CCC2(CCC(O2)(C(CC1)OC(=O)C)C)C(C)C)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
