3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
1.3303 -2.6697 1.1550 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6651 -0.4230 0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3347 0.6643 -0.3813 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4720 -1.6948 0.1253 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8305 0.2723 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9107 -1.1756 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 2.0983 0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8256 -0.5945 0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1044 -2.3456 -1.2139 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3066 2.3830 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7420 0.3355 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 1.8165 -0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1798 -0.0678 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8931 3.1105 -0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2812 -1.0568 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7597 -0.6525 1.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8370 -0.2106 1.5606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9681 0.5509 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4315 0.8982 0.2984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2531 0.3704 -1.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5732 -1.7765 -0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3399 -1.2050 1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1699 -1.6144 0.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1752 -1.6497 -2.0547 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7699 -3.1920 -1.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0923 -2.7630 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3223 2.0024 1.6655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4547 3.4681 0.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3839 2.0545 -1.2318 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3701 2.3567 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9371 -3.4033 0.9565 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7809 0.8096 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 2.9576 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6481 4.1303 0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8013 -2.0166 -1.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8269 -0.6521 -2.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3328 -1.2684 -1.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6419 0.0408 1.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2991 -1.6061 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8328 -0.8389 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 31 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 11 2 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 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 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
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,3aS,8aR)-1-methyl-4-methylidene-7-propan-2-yl-2,3,3a,5,6,8a-hexahydroazulen-1-ol
4.2 InChl
InChI=1S/C15H24O/c1-10(2)12-6-5-11(3)13-7-8-15(4,16)14(13)9-12/h9-10,13-14,16H,3,5-8H2,1-2,4H3/t13-,14-,15-/m1/s1
4.3 InChlKey
BUPJOLXWQXEJSQ-RBSFLKMASA-N
4.4 Canonical SMILES
CC(C)C1=CC2C(CCC2(C)O)C(=C)CC1
4.5 lsomeric SMILES
CC(C)C1=C[C@@H]2[C@H](CC[C@@]2(C)O)C(=C)CC1
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
