3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
2.7205 1.5785 0.8685 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6148 -1.6829 0.1316 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2818 -0.5792 -0.2492 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2918 0.4831 0.3315 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1626 -0.1982 0.2934 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8180 0.1576 0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5972 1.2782 0.0164 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6853 -1.9786 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8935 1.9160 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4977 2.2615 0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0890 -1.2771 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1583 -2.3342 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 -0.6603 -1.7949 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2667 -1.2129 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 0.3198 -1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6663 1.1108 1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0601 1.5813 -1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 -0.7633 0.5047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1376 0.4479 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0856 -0.2715 1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4697 -2.0220 1.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0799 -2.7634 -0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 2.6468 0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9373 2.0565 -1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7624 3.2817 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 2.3058 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1280 -1.5652 0.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9813 -1.2947 1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3804 -2.4949 -0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3604 -3.2926 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6304 -1.0887 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0818 -1.3066 -2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 0.3097 -2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3788 -1.3468 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0312 -2.2057 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9491 -0.4266 -1.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4338 0.2101 -1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1116 1.3103 -1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6639 2.1363 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7136 0.7874 1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2978 1.1327 2.0767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8164 0.8747 -1.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2425 1.5900 -2.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5373 2.5685 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4454 1.4561 1.7933 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 0.1467 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5874 -0.6858 1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 -2.5487 0.5057 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 45 1 0 0 0 0
2 18 1 0 0 0 0
2 48 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 13 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 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
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 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
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,8aS)-1-(2-hydroxyethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
4.2 InChl
InChI=1S/C16H30O2/c1-14(2)8-5-9-15(3)12(14)6-10-16(4,18)13(15)7-11-17/h12-13,17-18H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1
4.3 InChlKey
AIALTZSQORJYNJ-LQKXBSAESA-N
4.4 Canonical SMILES
CC1(CCCC2(C1CCC(C2CCO)(C)O)C)C
4.5 lsomeric SMILES
C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CCO)(C)O)(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
