3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 1 0 0 0 0 0999 V2000
-0.9333 -1.2423 0.0279 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2789 0.4519 -0.4412 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7146 0.1622 0.7713 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7846 -0.3614 -1.2907 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6590 -0.2174 -0.3851 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2503 -2.2364 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 -1.5054 0.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2430 -2.0001 0.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 1.0783 0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9853 0.4851 -1.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6829 0.7351 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5148 1.1965 -0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1185 1.7838 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 -0.0383 0.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3513 1.7083 1.8084 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3491 1.5052 -0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2557 0.1113 1.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3994 -0.8777 -2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -0.4791 -1.4063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3329 -2.8347 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0727 -2.9392 0.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5821 -1.2774 1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 -2.1807 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1327 -1.3777 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2812 -2.4173 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3303 -2.8299 -0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 0.5168 -2.6235 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2364 1.2657 1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3769 1.8353 -0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2821 2.3976 -1.1406 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8562 2.4644 -0.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5802 1.3170 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6837 0.6583 1.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6644 -0.6325 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3151 -0.6949 -0.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8606 1.5809 2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2118 2.3690 1.7755 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 8 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 9 1 0 0 0 0
3 17 1 0 0 0 0
4 10 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 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 15 2 0 0 0 0
10 12 2 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,8R)-1-methyl-5-methylidene-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
4.2 InChl
InChI=1S/C15H22/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5-6,9,11-14H,3,7-8H2,1-2,4H3/t11-,12?,13?,14?,15-/m1/s1
4.3 InChlKey
ADVJSMBYHNLAGK-XTLGRWLVSA-N
4.4 Canonical SMILES
CC(C)[C@H]1CC[C@@]2(C3C1C2C(=C)C=C3)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
