3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 38 0 1 0 0 0 0 0999 V2000
2.2831 1.8561 -1.6640 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0524 -2.1508 -0.1488 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4915 -1.6019 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9987 -1.0746 0.0577 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9817 -0.7561 0.9033 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2941 -2.9967 -1.3809 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1571 -0.0979 -0.9065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7683 -1.1013 1.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3504 -0.1753 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1226 0.8907 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9109 0.8832 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7337 -0.1128 1.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 1.0151 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 1.9326 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0708 1.5377 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5961 1.9520 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0437 -2.8256 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -2.4488 -0.4131 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5747 -1.0071 -1.2021 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0196 -1.3879 1.8000 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2681 0.0375 1.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3074 -3.4071 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3989 -3.8402 -1.4733 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 -2.4204 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5446 -0.0869 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 -1.8711 1.9595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1691 -0.8221 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 -0.1329 2.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6960 1.9025 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4886 2.9254 0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4788 1.7924 1.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2039 2.4791 0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 0.8293 0.3227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2719 1.7124 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5647 2.8405 0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8115 2.2774 -1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5946 1.5181 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6506 1.7009 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 38 1 0 0 0 0
2 3 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 5 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 10 1 0 0 0 0
7 25 1 0 0 0 0
8 12 2 0 0 0 0
8 26 1 0 0 0 0
9 13 2 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-5-[(2R)-6-methylhept-5-en-2-yl]phenol
4.2 InChl
InChI=1S/C15H22O/c1-11(2)6-5-7-12(3)14-9-8-13(4)15(16)10-14/h6,8-10,12,16H,5,7H2,1-4H3/t12-/m1/s1
4.3 InChlKey
FKWGCEDRLNNZOZ-GFCCVEGCSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)[C@H](C)CCC=C(C)C)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 |
| 干姜 |
Dried Ginger |
Rhizoma Zingiberis |
| 荔枝核 |
Litchi seed |
Semen Litchi |
| 没药 |
Myrrh |
Resi myrrhae;Myrrha |
| 生姜 |
Fresh Ginger |
Rhizoma Zingiberis Recens |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
