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
1.9981 1.0111 -1.1003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9272 0.7937 -0.8460 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0914 -0.3637 -0.6052 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4387 0.1895 -0.0603 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1004 1.6988 0.4082 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2299 1.0612 1.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 2.2057 0.9195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2514 0.1818 -1.3388 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4773 -0.9039 0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5274 -1.4794 0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8671 -0.7754 -0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0157 2.8973 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8527 -1.6650 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8037 -0.2798 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6584 -1.7913 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4110 -2.7806 1.1904 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5394 1.4222 -1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2753 -0.7941 -1.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 1.1201 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1622 1.5400 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8694 0.4549 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1127 2.7722 1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6916 2.9040 0.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 -0.3716 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9765 0.9576 -1.6058 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1532 -1.5382 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1363 -2.1938 0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6177 -1.3906 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3985 -0.2019 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6603 3.4821 -0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0545 3.5618 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0419 2.5788 -0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8930 0.5628 -1.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7515 0.1805 1.6308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5761 -1.0549 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1698 0.4647 -0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4317 -2.5431 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7586 -2.3546 -1.2642 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9898 -1.2349 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0420 -2.3766 1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6246 -3.3811 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0177 -3.4502 0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 33 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 10 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 7 1 0 0 0 0
5 12 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 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 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 26 1 0 0 0 0
10 13 2 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,4aS,8aR)-4,7-dimethyl-1-propan-2-yl-3,4,4a,5,6,8a-hexahydro-2H-naphthalen-1-ol
4.2 InChl
InChI=1S/C15H26O/c1-10(2)15(16)8-7-12(4)13-6-5-11(3)9-14(13)15/h9-10,12-14,16H,5-8H2,1-4H3/t12-,13+,14+,15-/m1/s1
4.3 InChlKey
MUROKQYXIPVTGD-CBBWQLFWSA-N
4.4 Canonical SMILES
CC1CCC(C2C1CCC(=C2)C)(C(C)C)O
4.5 lsomeric SMILES
C[C@@H]1CC[C@]([C@@H]2[C@H]1CCC(=C2)C)(C(C)C)O
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
