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
0.2212 -1.3974 -0.0482 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2834 0.0587 0.1584 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9764 0.5864 -0.5940 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5743 -0.8413 -0.5963 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6176 0.1821 -0.5925 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9317 1.4710 0.2137 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7357 -1.9782 -1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8374 -0.7646 0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0509 -1.2652 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 0.4847 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2741 -2.2581 1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8818 2.2168 -0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5975 0.9719 0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9269 0.4349 1.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1528 2.0981 -0.2648 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2762 0.3663 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7559 0.9754 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8222 -1.2264 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4566 0.6478 -1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3822 2.2087 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8351 -3.0661 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4004 -1.7404 -2.1218 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7169 -0.6510 -0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9935 -1.6635 0.8688 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7544 -1.3581 -1.6541 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 -1.7230 0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0496 0.2545 1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6250 0.8680 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8216 -1.7681 2.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7660 -3.2142 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7311 -2.4728 1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3226 2.9092 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 2.7994 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4295 1.5367 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4989 -0.4949 1.5012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0511 0.2607 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5580 1.1407 2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8657 2.6657 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9084 2.4797 -1.2506 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 7 1 0 0 0 0
1 11 1 0 0 0 0
2 3 1 0 0 0 0
2 5 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 17 1 0 0 0 0
4 8 1 0 0 0 0
4 18 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 19 1 0 0 0 0
6 10 1 0 0 0 0
6 12 1 0 0 0 0
6 20 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 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 27 1 0 0 0 0
10 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 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
(1S,2R,5R,6S,7S,8R)-1,5-dimethyl-8-prop-1-en-2-yltricyclo[5.3.0.02,6]decane
4.2 InChl
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)13(12)14(11)15/h10-14H,1,5-8H2,2-4H3/t10-,11+,12-,13+,14-,15+/m1/s1
4.3 InChlKey
KZVOHANKAKKFOK-DXUDUQDWSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@H]2[C@H]1[C@@H]3[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
