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
-1.5082 -0.2283 -0.2230 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0623 0.3039 -0.3863 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9859 -0.8132 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5621 -1.3401 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5381 0.8585 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3681 1.3429 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6669 -2.5045 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7023 -2.0932 -0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 -0.2892 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8143 0.7670 0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7704 1.8409 0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4535 1.9823 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9454 0.2678 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6761 -3.2404 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0610 3.1456 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7845 -0.6838 -1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0218 0.7924 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5686 -1.7471 0.9534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2459 -0.9581 1.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 1.2915 1.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 0.8832 1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3141 2.1939 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1625 -3.0797 -0.3861 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5602 -3.1751 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1210 -1.0695 -0.8393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3100 0.1485 -1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7695 1.1920 -0.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9986 0.2906 1.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2200 2.7392 -0.7437 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4986 2.5095 -0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6371 1.5989 -1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6962 1.0659 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1152 -0.3370 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1514 -0.3466 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9733 -3.5339 0.8623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5793 -3.0255 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -4.1047 -0.6328 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2963 3.9058 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0704 3.4828 0.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 8 2 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 14 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 15 2 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
14 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
(1S,8aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,5,6,8,8a-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/h10,13,15H,3,5-9H2,1-2,4H3/t13-,15+/m0/s1
4.3 InChlKey
JBHJOURGKXURIW-DZGCQCFKSA-N
4.4 Canonical SMILES
CC1=C2CCC(=C)C[C@@H]2[C@@H](CC1)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
