3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
2.9038 -1.4265 -1.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 3.0467 0.6124 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 1.4757 1.1874 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1352 0.7326 0.4163 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8518 -0.6516 -0.2413 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1675 -1.4641 -0.0364 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6512 0.7785 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5223 1.9515 -0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9775 -0.6659 0.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4106 -1.2951 0.3749 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9406 1.7199 -0.7337 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0371 -2.9284 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6973 -0.5468 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3180 2.3916 -1.5524 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7327 0.9334 0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8626 -1.1231 -0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9929 -2.6077 -0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1116 -0.3207 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7127 0.7155 1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -0.5254 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9312 1.4680 1.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1995 1.0642 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0544 -0.8502 0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6486 -0.8850 2.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2704 -1.4209 1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -2.2987 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9990 1.1826 -1.6889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4609 2.6743 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0267 -3.3944 0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5348 -3.0504 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4899 -3.4975 -0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7996 3.2078 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2974 2.7978 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4560 1.5717 -2.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3898 -1.9138 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 2.8236 1.3641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0154 -2.9265 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 -2.8945 -1.3696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3482 -3.1778 0.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7204 -0.7864 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7106 -0.3008 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9447 0.7051 -0.7188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 35 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 16 2 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,8R,8aR)-3,8-dihydroxy-3,8-dimethyl-5-propan-2-ylidene-1,2,3a,4,7,8a-hexahydroazulen-6-one
4.2 InChl
InChI=1S/C15H24O3/c1-9(2)10-7-12-11(5-6-14(12,3)17)15(4,18)8-13(10)16/h11-12,17-18H,5-8H2,1-4H3/t11-,12+,14+,15-/m1/s1
4.3 InChlKey
TXIKNNOOLCGADE-PAPYEOQZSA-N
4.4 Canonical SMILES
CC(=C1CC2C(CCC2(C)O)C(CC1=O)(C)O)C
4.5 lsomeric SMILES
CC(=C1C[C@H]2[C@@H](CC[C@]2(C)O)[C@](CC1=O)(C)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
