3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
-4.0736 -0.8720 -0.1683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0007 0.8459 -0.7442 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5211 2.0914 0.0355 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6765 -0.4815 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9728 2.3770 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8639 -0.0353 -0.3781 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7327 -0.9101 0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9693 1.3333 0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5292 0.8231 -0.9080 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7488 -1.2403 0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9223 -0.4773 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8713 2.0731 1.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1700 -0.7633 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8691 -2.5760 0.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5799 -1.0702 1.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9241 -1.1179 -1.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5668 0.8741 -1.7528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0484 2.9561 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2171 3.3341 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1435 2.5356 -1.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6849 0.1240 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8263 -0.9683 1.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8573 -1.9322 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9703 1.7531 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8693 1.2329 1.4000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8094 0.8108 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 1.6493 -0.4027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5615 3.0103 2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9504 1.9729 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3809 1.2550 2.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5068 -2.5218 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8999 -2.9746 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -3.2893 0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6608 -0.1636 1.8055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8797 -1.7582 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5633 -1.5538 1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8642 -1.6432 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6203 -0.8923 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 7 1 0 0 0 0
4 10 2 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,8S,8aS)-3,8-dimethyl-5-prop-1-en-2-yl-4,5,6,7,8,8a-hexahydro-1H-azulen-2-one
4.2 InChl
InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)14(13)7-12/h10,12-13H,1,5-8H2,2-4H3/t10-,12+,13-/m0/s1
4.3 InChlKey
CESATEXQMONATC-UHTWSYAYSA-N
4.4 Canonical SMILES
CC1CCC(CC2=C(C(=O)CC12)C)C(=C)C
4.5 lsomeric SMILES
C[C@H]1CC[C@H](CC2=C(C(=O)C[C@@H]12)C)C(=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
