3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-3.2102 0.0289 -0.8037 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2897 0.2742 -0.4595 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0650 0.9904 -0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5326 0.6973 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3739 -1.2687 -0.2285 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5340 1.1099 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2798 0.2899 0.2527 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0336 -1.8910 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2548 -1.5776 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9182 -1.0430 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8039 0.2304 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6742 -1.0260 0.9163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9648 -1.9925 -1.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 2.2858 -0.9364 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2910 1.7145 1.4205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9998 1.1775 1.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0798 2.0497 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0137 -0.0610 -2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2290 1.5419 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9228 -2.8875 0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5424 -2.0682 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3136 -2.6609 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7858 -1.1737 1.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8336 -1.6099 1.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 -0.8738 1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6610 0.8112 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0830 -0.0587 -0.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0341 -0.8216 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3457 -1.7943 0.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9358 -1.6001 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0903 -3.0632 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3097 -1.9036 -2.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7394 2.8367 -0.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 1.9318 -1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0283 3.0052 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9453 0.9722 2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2078 2.1649 1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5357 2.5071 1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3454 1.4383 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3426 2.1087 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8934 0.6790 1.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8468 -0.6333 -1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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 5 1 0 0 0 0
2 6 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 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
(1aR,2S,4aS,8aS)-2,4a,8,8-tetramethyl-1a,3,4,5,6,7-hexahydro-1H-cyclopropa[j]naphthalen-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-12(2)6-5-7-13(3)8-9-14(4,16)11-10-15(11,12)13/h11,16H,5-10H2,1-4H3/t11-,13-,14-,15-/m0/s1
4.3 InChlKey
YTLMZAPWDFQBAI-MXAVVETBSA-N
4.4 Canonical SMILES
C[C@@]12CCCC([C@@]13C[C@H]3[C@@](CC2)(C)O)(C)C
4.5 lsomeric SMILES
-
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
