3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 1 0 0 0 0 0999 V2000
4.3463 0.2614 -0.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -0.5652 0.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5075 0.2392 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6073 -0.6045 0.3017 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4790 0.8381 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4127 1.6431 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5787 -1.1339 1.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5997 2.2754 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0134 -1.7735 -0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2030 3.6171 -0.7275 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7328 1.6106 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1099 -2.0055 -1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 0.2795 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6080 0.0841 0.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2539 -1.0939 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4634 -2.3682 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 -1.3038 0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9760 1.0678 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 -0.3747 1.7258 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9989 0.0432 -0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9938 1.4876 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0598 1.0419 1.5478 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9089 2.4497 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0395 -0.3090 1.9209 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0802 -1.7950 2.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4025 -1.6884 0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4470 -2.4908 0.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 0.9835 -0.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0791 4.3428 0.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7376 3.5444 -1.2818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9641 4.0070 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4582 2.0876 -1.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6378 -2.8794 -2.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6510 -1.3418 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2003 0.9932 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0899 -3.1592 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6190 -2.2589 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1069 -2.7213 0.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9988 -1.9646 0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2704 -0.3567 0.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1057 -1.7501 -0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 28 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 12 2 0 0 0 0
9 27 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 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
14 15 2 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5Z,10S)-10-hydroxy-2,6,10-trimethyldodeca-2,5,11-trien-4-one
4.2 InChl
InChI=1S/C15H24O2/c1-6-15(5,17)9-7-8-13(4)11-14(16)10-12(2)3/h6,10-11,17H,1,7-9H2,2-5H3/b13-11-/t15-/m1/s1
4.3 InChlKey
OTRVEZNVCKAIQL-BMOGTNHUSA-N
4.4 Canonical SMILES
CC(=CC(=O)/C=C(/C)\CCC[C@@](C)(C=C)O)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
