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
-3.1088 1.6552 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9452 0.6657 -0.6155 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8932 1.8798 -0.4135 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4483 0.8895 -0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5104 -0.1358 -0.4360 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7353 -0.5063 -0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2820 1.2467 -0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1351 -0.0542 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2442 -1.5426 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8891 0.3403 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3079 -1.7826 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0334 -2.2299 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7173 2.6506 0.8997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9465 0.3848 1.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9842 -0.5621 -0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 -2.8988 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8486 0.5100 -1.6996 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 2.5927 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3515 0.8986 1.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7696 1.8924 -0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5137 -0.1712 -1.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 1.8833 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5392 1.0335 -1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 0.1221 1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 -0.7636 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0908 -2.2043 -0.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1073 -1.5284 1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0473 -2.1203 -1.6012 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1413 -3.3081 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 1.9944 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5062 3.4027 1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7617 3.1838 0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9293 0.7627 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -0.5920 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 1.0908 1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8572 -0.7268 -1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9636 -0.0811 -0.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0475 -1.5327 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 -3.4336 1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0749 -2.5534 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4130 -3.6095 -0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 1.6124 -1.4378 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 42 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 8 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 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(3S,3aS,5R)-3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-10-5-7-12(15(3,4)16)9-14-11(2)6-8-13(10)14/h11-12,14,16H,5-9H2,1-4H3/t11-,12+,14-/m0/s1
4.3 InChlKey
LGOFSGDSFQNIAT-SCRDCRAPSA-N
4.4 Canonical SMILES
CC1CCC2=C(CCC(CC12)C(C)(C)O)C
4.5 lsomeric SMILES
C[C@H]1CCC2=C(CC[C@H](C[C@@H]12)C(C)(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
