3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 39 0 1 0 0 0 0 0999 V2000
-0.3243 -0.5012 0.4670 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1551 -0.3871 0.8385 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5384 0.0051 -0.9736 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9945 -1.3812 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7890 -1.9466 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 1.0396 0.7288 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9929 -0.0045 -1.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4088 -0.9413 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8064 0.3356 -0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8576 1.3540 0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9074 0.8042 -0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2082 0.7842 -0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0426 0.4135 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8190 1.3835 0.8737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6508 -0.9577 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9000 0.1269 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2616 -0.6625 1.8980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0318 -0.5804 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1768 1.0365 -1.0695 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5630 -1.6291 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0407 -2.3301 0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4000 -2.6149 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4862 -2.3383 1.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8807 -2.0090 0.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9772 1.8363 1.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3266 -1.0387 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0212 0.4317 -2.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1123 -1.7016 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1676 2.3933 0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5895 1.8378 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6520 1.2352 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2238 1.5249 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 -0.0489 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8292 1.5158 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8980 1.0077 1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3479 2.3712 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6717 -1.4174 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6800 -0.8903 -0.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1174 -1.6381 -0.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 8 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 10 2 0 0 0 0
6 25 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 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
(5R)-2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene
4.2 InChl
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15-/m1/s1
4.3 InChlKey
KKOXKGNSUHTUBV-HUUCEWRRSA-N
4.4 Canonical SMILES
CC1=CC[C@@H](C=C1)[C@H](C)CCC=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
