3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
3.5384 0.8970 -0.9145 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2444 1.8724 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3453 -1.2702 0.2382 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0395 -0.5532 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2222 -1.3252 0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5835 -0.5204 0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4364 -1.5185 -1.2703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4634 -0.5698 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7515 0.8697 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1353 0.3358 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3887 0.9757 0.4213 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7292 0.8066 -1.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3471 -2.2534 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0355 -0.3923 1.7224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0103 0.4406 0.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2358 -2.3024 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2412 -1.5330 -0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4948 -1.0941 0.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -0.4264 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7040 -2.2636 -1.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4242 -1.9064 -1.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2624 -0.6003 -1.8408 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8445 -0.8126 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6539 0.6070 1.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2328 0.7681 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2601 2.0608 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4930 0.5326 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7777 0.3862 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6194 1.8963 -1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6414 1.8060 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 30 1 0 0 0 0
2 9 2 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 5 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 9 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 2 0 0 0 0
8 23 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R)-3,7-dimethyloct-6-enoic acid
4.2 InChl
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m1/s1
4.3 InChlKey
GJWSUKYXUMVMGX-SECBINFHSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)CC(=O)O
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)CC(=O)O
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
