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
0.5299 -2.1051 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1685 -0.4348 -0.1539 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0651 -1.3962 0.2821 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3983 0.6568 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4770 -1.1939 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -0.6035 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4668 1.6531 0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1849 -2.4258 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6700 1.0019 -0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6662 -0.2899 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7393 0.2963 -0.4745 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8707 1.8797 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9306 1.0894 -0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.7693 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3799 1.6085 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6384 -0.5058 -0.8341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8869 0.0537 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7248 0.2145 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5008 1.2434 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3842 -1.7627 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7092 -1.9128 0.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9880 -1.3311 0.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0718 -0.0351 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7802 2.2498 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0263 2.3472 -0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0660 -3.0322 -0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3557 -1.9600 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6406 -3.1402 -0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5595 -0.7298 -1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 -0.2849 -1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9894 1.0309 -0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4846 -1.5157 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6987 1.3470 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2288 2.2538 0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6150 2.7361 -1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6887 2.0190 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9715 1.0572 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 2.5327 0.8131 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0303 1.8848 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8248 -1.2176 -0.9886 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0830 -0.2789 -1.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3899 -1.0294 -0.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 32 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
4 7 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 11 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 14 2 0 0 0 0
13 36 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3/t14-,15+/m1/s1
4.3 InChlKey
RGZSQWQPBWRIAQ-CABCVRRESA-N
4.4 Canonical SMILES
CC1=CCC(CC1)C(C)(CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=CC[C@H](CC1)[C@](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 |
| 仙鹤草 |
all - grss of Hairyvein Agrimonia |
Herba Agrimoniae |
| 香薷 |
all-grass of Haichow Elsholtzia |
Herba Elsholtziae |
7. 相关靶点
8. 相关疾病
