3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.1349 2.7899 -0.0820 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 -0.9803 0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6351 4.1685 0.3804 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 0.3153 1.4431 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9878 -2.4274 -1.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 0.7277 0.4809 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9565 1.7626 0.2504 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3172 1.3807 -0.2984 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2256 -0.7374 0.1495 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3361 -1.8632 0.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1736 3.0501 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6783 1.0084 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7480 1.6308 -1.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0076 -2.0762 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7366 0.5970 -0.5298 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8734 -0.1797 0.1344 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5321 -1.6919 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1380 -1.8931 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9618 -2.4223 -1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8329 0.6935 -2.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3036 -1.8489 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6322 -2.0040 0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6131 0.7714 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 1.7816 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2090 1.1881 -1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2608 -0.8215 -0.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2210 -1.6764 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 -2.8216 0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7392 0.9215 1.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0928 1.5573 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3851 2.5099 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4027 0.7570 -1.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7946 -0.0529 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6426 -2.1565 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2406 -2.1968 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0471 -1.6730 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 -1.5568 -1.9822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9172 -2.7860 -1.7687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2348 -3.2239 -1.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8197 -0.3012 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 1.2836 -2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7722 1.1834 -2.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9158 -0.1911 1.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1410 -1.0376 0.6959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4921 -2.4115 1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2523 -2.6982 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 11 1 0 0 0 0
2 9 1 0 0 0 0
2 21 1 0 0 0 0
3 11 2 0 0 0 0
4 16 1 0 0 0 0
4 43 1 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 9 1 0 0 0 0
6 23 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
10 14 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 15 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 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 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3R,3aR,4S,6E,9R,10E,11aR)-9-hydroxy-3,6,10-trimethyl-2-oxo-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-4-yl] acetate
4.2 InChl
InChI=1S/C17H24O5/c1-9-5-6-13(19)10(2)8-15-16(11(3)17(20)22-15)14(7-9)21-12(4)18/h5,8,11,13-16,19H,6-7H2,1-4H3/b9-5+,10-8+/t11-,13-,14+,15-,16-/m1/s1
4.3 InChlKey
VVXSXOYENXUNDD-FETMAEKJSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@H](C/C(=C/C[C@H](/C(=C/[C@H]2OC1=O)/C)O)/C)OC(=O)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
