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
0.8992 -1.2101 0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2914 0.4442 -0.4953 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7420 -0.4353 -1.2923 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7039 0.2184 0.7152 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6683 -0.2339 -0.3731 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2311 -2.2169 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5552 -1.4827 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0054 0.3226 -1.7321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9346 1.0751 0.6291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 -1.8948 0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6867 0.7478 0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5471 1.1087 -0.5673 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3889 1.8161 1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8864 0.0014 0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1385 1.7394 -0.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3521 1.4727 -0.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 -1.0150 -2.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2551 0.2353 1.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9936 -0.5544 -1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0328 -2.8370 1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3132 -2.8977 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3879 -2.1757 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5834 -1.1938 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7600 1.0098 -2.5493 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7642 -0.3746 -2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1202 -1.2797 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3145 -2.2543 1.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3311 -2.7680 -0.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2303 1.3243 1.0151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4427 1.7021 -0.7199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 2.5043 2.1798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2928 2.4021 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6105 1.1162 2.6526 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3159 -0.6986 0.0541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6472 -0.5415 1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6775 0.7112 1.0490 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6091 1.2252 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3083 2.3361 -1.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8730 2.4405 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 8 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 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,2R,6R,7R,8S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
4.2 InChl
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12+,13+,14-,15-/m0/s1
4.3 InChlKey
VLXDPFLIRFYIME-QRTUWBSPSA-N
4.4 Canonical SMILES
CC1=CC[C@@H]2[C@@H]3[C@H]1[C@]2(CC[C@H]3C(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
