3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-3.0862 -1.2528 0.5672 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6327 0.3699 0.0443 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0186 0.9635 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4186 -0.3071 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 1.5973 1.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3055 0.6620 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9468 0.4650 0.0950 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0232 -0.1152 -0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4037 1.7824 0.6609 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2301 -0.2992 0.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0930 -1.4819 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3697 1.9742 -0.8608 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5164 -1.6199 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3096 0.6679 -0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5391 -2.7800 -0.9413 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4868 -0.0570 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 1.4932 -1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1207 -2.0622 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3703 2.5679 1.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9069 0.9627 2.1336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0458 0.2169 2.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8435 1.5912 1.2976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9999 -0.2403 0.9344 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1092 0.5471 -1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3983 -1.0426 -1.3408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0687 2.1499 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3742 2.5687 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1305 -0.4790 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5680 0.1351 -0.6043 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0574 1.5420 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4881 2.3142 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8485 2.8679 -0.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4988 -2.2048 1.0166 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1078 -2.1924 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8676 -3.6156 -0.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9035 -2.9565 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4487 -2.8255 -0.9451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7226 2.0577 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5150 1.6304 -1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6653 -2.9850 1.5058 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8640 -2.3173 0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5896 -1.5411 1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 16 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 8 1 0 0 0 0
4 11 2 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 10 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 9 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 13 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 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
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
4.2 InChl
InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1
4.3 InChlKey
OWZSHJKGKHTKDS-CZUORRHYSA-N
4.4 Canonical SMILES
CC1=C2CC(CCC2(CCC1)C)C(=C)C(=O)OC
4.5 lsomeric SMILES
CC1=C2C[C@@H](CC[C@]2(CCC1)C)C(=C)C(=O)OC
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
