3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-0.6338 -1.2211 0.2802 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8687 0.0909 1.0520 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7804 0.8529 0.0490 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4362 -0.7424 -0.7411 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0087 -1.5574 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7984 -0.2427 -0.3281 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0106 1.3002 -1.2208 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5328 0.6726 1.2810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1614 0.1719 -1.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 0.0941 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1275 -2.3746 1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 2.0578 0.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 0.2410 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3975 -0.3647 -1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4929 1.0215 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3895 -0.0719 2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9365 -1.6031 -1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5514 -2.2916 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9218 -1.9869 -1.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2798 -0.0626 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5967 -0.3056 0.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3527 2.1437 -0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7050 1.6783 -1.9816 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 0.3144 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5247 1.7663 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7821 -0.4229 -2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6284 0.6076 -2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0093 -3.2795 0.5520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8294 -2.1522 1.6368 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8445 -2.6065 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0240 1.7671 1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7362 2.8184 0.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 2.5231 -0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7553 -0.7611 -1.9576 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0426 -1.1764 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0326 0.3935 -1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9240 1.4610 1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0002 1.8432 0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2565 0.3715 1.4059 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 11 1 0 0 0 0
2 3 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
5 6 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 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 2 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 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
(1S,4R,7S,8R)-1,8-dimethyl-5-propan-2-ylidenetricyclo[5.3.0.04,8]decane
4.2 InChl
InChI=1S/C15H24/c1-10(2)11-9-13-14(3)6-5-12(11)15(13,4)8-7-14/h12-13H,5-9H2,1-4H3/t12-,13-,14-,15-/m0/s1
4.3 InChlKey
ZRACOXKIJWRZFX-AJNGGQMLSA-N
4.4 Canonical SMILES
CC(=C1C[C@H]2[C@]3(CC[C@@H]1[C@@]2(CC3)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
