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
0.9712 -0.7520 -0.8923 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2590 0.1894 -0.7460 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2441 -1.5787 0.3985 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4904 -0.6115 -0.2522 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0198 -2.3155 0.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2000 -1.3671 1.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1775 0.0952 -1.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0784 1.4138 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5354 1.1793 -0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3770 -2.5927 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3318 1.8594 0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7288 0.2268 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 3.0701 1.1274 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 0.3670 -1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0745 0.8164 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7505 -1.4615 -1.7026 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5055 0.5719 -1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5440 -0.9063 1.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6994 -1.3835 -1.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1769 -2.8267 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2878 -3.0942 0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0755 -1.9500 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9493 -0.6885 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9328 0.5781 -2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -0.5294 -1.5381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7363 1.9964 0.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1714 1.9235 -0.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1327 0.7398 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 -3.2152 1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 -3.2558 -0.6410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3353 -2.0943 0.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1105 3.8409 0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2706 2.8051 1.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7029 3.5076 1.5458 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9706 0.8179 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9137 -0.6131 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4373 1.0000 -1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9778 1.4167 1.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4949 0.7521 1.9363 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 7 1 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 5 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 12 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 2 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 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
(1R,4R,4aS,8aR)-4,7-dimethyl-1-prop-1-en-2-yl-1,2,3,4,4a,5,6,8a-octahydronaphthalene
4.2 InChl
InChI=1S/C15H24/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h9,12-15H,1,5-8H2,2-4H3/t12-,13+,14+,15-/m1/s1
4.3 InChlKey
HMTAHNDPLDKYJT-CBBWQLFWSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@H]([C@@H]2[C@H]1CCC(=C2)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
