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
1.2533 2.2138 -0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8828 0.2164 1.2700 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3795 -1.0169 -1.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6576 -0.7273 -0.4434 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8391 0.1282 0.8257 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8180 1.2879 0.6076 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0393 -2.0427 -0.0909 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2036 0.7794 0.1405 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9625 -0.9862 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0986 -0.3283 -0.8781 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -1.7944 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8815 -2.9023 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0725 1.9190 -0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3517 -0.9770 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3342 -0.1714 0.5972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8617 0.9991 0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8526 1.8280 0.9663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4821 1.5745 -1.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0386 -0.1641 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1293 0.5566 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1927 -0.4515 1.6819 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9357 1.8227 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2438 -2.5953 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9762 -1.7430 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9987 -0.6057 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2124 -1.3230 1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8555 -2.7585 0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8528 -3.0958 0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4168 -3.8846 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0496 -2.4928 1.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1664 2.7189 0.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0923 1.5720 -0.6091 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6655 2.3474 -1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4010 2.5108 0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3881 -0.5623 1.5764 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5867 -0.5635 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1223 1.3502 1.9139 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4328 2.8128 1.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7707 1.9621 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0954 1.1376 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6496 2.6579 -1.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4212 1.4412 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 2 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
4 19 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
7 11 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 2 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
11 14 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 36 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
(6S)-6-[(1R,4S,5S)-4,5-dihydroxy-4-methylcyclohex-2-en-1-yl]-2-methylhept-2-en-4-one
4.2 InChl
InChI=1S/C15H24O3/c1-10(2)7-13(16)8-11(3)12-5-6-15(4,18)14(17)9-12/h5-7,11-12,14,17-18H,8-9H2,1-4H3/t11-,12+,14-,15-/m0/s1
4.3 InChlKey
QJOWFYQIUZMPRY-NEBZKDRISA-N
4.4 Canonical SMILES
CC(CC(=O)C=C(C)C)C1CC(C(C=C1)(C)O)O
4.5 lsomeric SMILES
C[C@@H](CC(=O)C=C(C)C)[C@H]1C[C@@H]([C@@](C=C1)(C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 核桃仁 |
English Walnut Seed |
Semen Juglandis |
| 姜黄 |
rhizome of Common Turmeric |
Rhizoma Curcumae longae |
7. 相关靶点
8. 相关疾病
