3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 53 0 1 0 0 0 0 0999 V2000
-3.5919 -0.8930 2.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3626 1.4021 -1.4420 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1111 0.5123 0.1283 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6105 -0.8289 0.6960 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4092 0.4800 0.3903 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8129 -0.8854 2.0165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5698 -0.3197 1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0357 1.8662 0.4895 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4619 0.7685 -1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 -2.0736 -0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1154 -0.7894 0.9594 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9342 1.1191 -1.5467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5423 1.7877 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3305 2.6869 1.5743 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0569 -0.7344 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9738 0.0600 -1.2697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 1.0348 -0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0635 -0.0151 -2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0970 -0.1457 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3518 -1.2471 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1301 -2.4479 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8589 -1.3376 -1.9416 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 1.3011 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8933 -0.0759 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7497 -1.8958 2.4352 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 -0.2511 2.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9670 0.2239 2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2672 -1.1482 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 2.3886 -0.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1774 -0.0760 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8758 1.6222 -1.6969 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5962 -2.9848 0.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7905 -2.0731 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 -2.1690 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0253 1.4269 -2.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 2.0126 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7284 1.3502 1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9694 2.7983 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6580 3.0257 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8980 3.6051 1.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2239 2.1760 2.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9120 -1.3978 -0.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6387 -0.2938 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5586 0.9566 -2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8329 -0.7542 -2.0649 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4319 -0.1045 1.2398 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5004 -3.3430 -0.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4959 -2.3176 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9974 -2.6123 -0.7079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5596 -0.8462 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8571 -0.9171 -2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7772 -2.3860 -2.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 23 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 17 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 2 0 0 0 0
19 46 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aR,8aR)-3a,6-dimethyl-1-(6-methyl-4-oxohept-5-en-2-yl)-1,2,3,7,8,8a-hexahydroazulen-4-one
4.2 InChl
InChI=1S/C20H30O2/c1-13(2)10-16(21)12-15(4)17-8-9-20(5)18(17)7-6-14(3)11-19(20)22/h10-11,15,17-18H,6-9,12H2,1-5H3/t15?,17-,18-,20-/m1/s1
4.3 InChlKey
CMHJRVRWFDDFCR-YEDOYLKBSA-N
4.4 Canonical SMILES
CC1=CC(=O)[C@@]2(CC[C@@H]([C@H]2CC1)C(C)CC(=O)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
