3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 51 0 1 0 0 0 0 0999 V2000
2.6090 1.6760 0.9188 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 0.6196 -0.2598 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7453 3.9526 0.6499 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -0.1200 -1.6804 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1478 1.1057 -0.8732 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2398 0.5693 -1.3214 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6979 0.6464 0.4938 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2755 -0.8296 -1.9971 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2323 2.5915 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4754 -0.6306 0.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0135 -2.0409 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 2.8707 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3441 -1.7437 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8446 -3.0568 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 -3.7277 -0.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1599 -2.7349 -1.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 3.5970 -1.2031 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0288 -2.3688 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5928 -1.8446 2.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4612 0.2464 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3353 0.3569 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7112 0.7903 1.9229 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 0.0213 0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7186 0.0538 1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 0.8833 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6006 1.2534 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9010 0.5825 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4885 -0.7842 -2.7886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1781 -1.0354 -2.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0944 -0.6997 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7416 -2.8832 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1533 -3.7386 1.3552 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9993 -4.1793 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2024 -4.5547 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 -2.4425 -2.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2201 3.4232 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7227 4.6302 -0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9937 -1.6709 0.7419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9031 -3.3711 0.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0268 -2.3749 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2470 -2.2590 3.2056 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7268 -2.5047 2.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2409 -0.8770 2.7972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3988 0.7633 2.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8713 0.1377 2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3392 1.8171 1.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9697 -0.3033 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5613 0.6356 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4268 0.5018 2.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0716 -0.9636 1.6691 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 20 1 0 0 0 0
3 12 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 10 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 17 2 0 0 0 0
10 13 2 0 0 0 0
10 30 1 0 0 0 0
11 16 2 0 0 0 0
11 18 1 0 0 0 0
13 14 1 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 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
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(3aR,4R,6E,10E,11aR)-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
4.2 InChl
InChI=1S/C20H26O4/c1-6-14(4)19(21)23-16-10-12(2)8-7-9-13(3)11-17-18(16)15(5)20(22)24-17/h6,8,11,16-18H,5,7,9-10H2,1-4H3/b12-8+,13-11+,14-6+/t16-,17-,18-/m1/s1
4.3 InChlKey
HXMMJGIMTCOROX-ILWTVLBZSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)C)C
4.5 lsomeric SMILES
C/C=C(\C)/C(=O)O[C@@H]1C/C(=C/CC/C(=C/[C@@H]2[C@@H]1C(=C)C(=O)O2)/C)/C
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
