3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
0.3899 -2.1516 -0.3706 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1719 0.7744 0.9851 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2334 -1.3350 0.1040 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3732 0.2331 -0.0381 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0154 0.5092 -0.6188 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2542 1.4865 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0511 -0.9488 -0.7620 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8894 1.2141 0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6239 1.2377 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8808 1.3298 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5191 -1.0673 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2130 -0.0833 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 1.5090 0.0077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6375 -0.3128 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0796 0.2717 -0.4071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8032 -0.5651 0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9389 -0.3119 1.8392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 -1.7896 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2562 -0.0536 1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4901 -0.4471 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7857 2.3410 0.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4452 1.7817 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9434 -0.8617 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 2.1671 0.7298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9166 0.5983 1.3469 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5227 1.2716 1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2773 2.0676 0.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6458 2.3816 -1.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8324 1.3254 -2.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1390 0.9199 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9997 -1.9968 -0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8567 2.0323 0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3385 2.2148 -0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7841 -2.8850 -0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0079 0.0361 -1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1279 0.6597 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6645 -1.2145 2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3083 0.4922 2.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9783 -0.0659 2.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4073 -1.9266 -1.2024 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5979 -1.7085 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1380 -2.6848 0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 14 1 0 0 0 0
2 36 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 12 2 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4S)-3-hydroxy-4-[(2R)-6-methylhept-5-en-2-yl]cyclohexene-1-carboxylic acid
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)5-4-6-11(3)13-8-7-12(15(17)18)9-14(13)16/h5,9,11,13-14,16H,4,6-8H2,1-3H3,(H,17,18)/t11-,13+,14-/m1/s1
4.3 InChlKey
AJYXUNWZABAKQI-KWCYVHTRSA-N
4.4 Canonical SMILES
C[C@H](CCC=C(C)C)[C@@H]1CCC(=C[C@H]1O)C(=O)O
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
