3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-0.1059 0.2435 0.1079 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3295 0.4596 -0.4486 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7086 -1.1159 -0.3417 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2338 -0.7412 -0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0406 1.4061 -0.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9783 1.7395 0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2617 -2.2609 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6415 -2.0457 -0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1072 -1.2973 0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 1.1429 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9774 -0.0823 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1267 1.6513 1.5965 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3186 1.9637 -0.5909 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0224 -3.3926 0.5857 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4189 2.3295 -0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0750 0.2063 1.2041 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 0.5398 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8481 -1.0747 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3866 -0.8622 0.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2212 -0.6327 -0.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8875 1.6497 -1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7717 2.2964 0.2758 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3512 2.6038 -0.1565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3159 -2.8726 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5778 -2.0179 -1.7422 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0269 -1.5516 1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6186 -2.1313 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0410 -0.2307 0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8290 0.8828 1.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5383 2.5999 1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1794 1.5222 2.1238 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0982 1.2824 -0.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6770 2.9775 -0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2412 1.8733 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0011 -3.5957 1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7295 -4.1627 0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1601 3.0876 0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4704 2.0616 -0.0724 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3253 2.7750 -1.2156 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 16 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 9 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 15 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
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,4aS,8aR)-7-methyl-4-methylidene-1-propan-2-yl-2,3,4a,5,8,8a-hexahydro-1H-naphthalene
4.2 InChl
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5,10,13-15H,4,6-9H2,1-3H3/t13-,14-,15-/m1/s1
4.3 InChlKey
YOCDGWMCBBMMGJ-RBSFLKMASA-N
4.4 Canonical SMILES
CC1=CC[C@H]2[C@H](C1)[C@H](CCC2=C)C(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
