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
-5.5463 -0.8390 0.8943 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0736 0.2116 -1.0676 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0382 1.0042 -0.0407 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4797 -0.4136 -0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0650 1.8250 0.8484 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4100 0.9888 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0292 -0.4453 -0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8858 0.3405 0.2389 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3926 1.7846 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 -0.0848 0.1382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2318 -1.5240 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 1.7018 -1.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6996 -1.4586 0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3064 0.3156 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7297 -2.9408 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3130 -0.2166 0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7161 -0.2496 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3942 2.8708 0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0980 1.4434 1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2694 0.8021 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8967 1.9692 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 -0.0225 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3573 -1.4625 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8309 -0.1361 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0113 2.3168 1.1225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5011 2.3302 -0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 -0.0581 0.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5560 0.1012 -0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8658 1.1250 -2.0768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2667 1.8428 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6629 2.6953 -1.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8060 -1.7794 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2654 -2.1726 -0.3061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5060 0.7567 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1689 -3.5643 0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0191 -3.3617 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6489 -3.0372 -0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1181 -0.6585 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4744 -0.8542 0.5768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 39 1 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 12 1 0 0 0 0
4 7 1 0 0 0 0
4 11 2 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 13 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 15 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
14 16 2 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoic acid
4.2 InChl
InChI=1S/C15H22O2/c1-11-4-3-8-15(2)9-7-12(10-13(11)15)5-6-14(16)17/h5-6,12H,3-4,7-10H2,1-2H3,(H,16,17)/b6-5+/t12-,15-/m1/s1
4.3 InChlKey
CFUISBDJXHZKJK-OBLPCYNLSA-N
4.4 Canonical SMILES
CC1=C2C[C@@H](CC[C@]2(CCC1)C)/C=C/C(=O)O
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
