3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-0.4594 1.8261 -0.5493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1381 -2.4506 -0.2505 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3266 -1.7552 -0.2524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3309 3.1263 1.3559 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7820 -1.7252 -0.4081 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4540 -0.4135 -0.8216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4466 -1.3766 0.2512 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1244 -1.3193 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1375 0.0219 -0.3921 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5109 0.6580 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1224 0.6670 0.2079 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2563 -2.2690 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6024 -1.3327 1.7928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2551 -0.3308 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9741 -1.7298 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8392 1.9093 -0.0805 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5731 -0.1598 0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1336 -1.5089 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 1.0480 0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5290 2.9941 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8909 4.1206 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -2.5150 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8503 -0.3485 -1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9928 -1.8717 -0.1863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 -0.9958 1.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9150 -0.1252 -1.4666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0446 0.8841 1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3999 -3.3395 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2516 -0.5155 2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0370 -2.2695 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6455 -1.1959 2.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1080 2.6355 0.2426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8745 2.2332 -0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3454 0.8183 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9211 1.8408 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6872 1.4306 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1229 4.2308 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9484 5.0514 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8667 3.9293 -1.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 20 1 0 0 0 0
2 15 1 0 0 0 0
2 18 1 0 0 0 0
3 18 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 8 1 0 0 0 0
5 22 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
10 16 2 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
12 15 2 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 17 2 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,2R,9S,10R,12S)-4,9-dimethyl-13-methylidene-5-oxo-6-oxatetracyclo[7.4.0.03,7.010,12]trideca-3,7-dien-2-yl] acetate
4.2 InChl
InChI=1S/C17H18O4/c1-7-10-5-11(10)17(4)6-12-13(8(2)16(19)21-12)15(14(7)17)20-9(3)18/h6,10-11,14-15H,1,5H2,2-4H3/t10-,11-,14-,15+,17+/m1/s1
4.3 InChlKey
DJENQWQXZQCLHL-PVBKFEAWSA-N
4.4 Canonical SMILES
CC1=C2C(C3C(=C)C4CC4C3(C=C2OC1=O)C)OC(=O)C
4.5 lsomeric SMILES
CC1=C2[C@@H]([C@H]3C(=C)[C@H]4C[C@H]4[C@@]3(C=C2OC1=O)C)OC(=O)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
