3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 29 0 1 0 0 0 0 0999 V2000
1.8462 0.2490 -1.4272 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6896 0.7829 0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2185 0.4044 -0.0546 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0387 1.0426 0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6780 -0.0547 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2343 0.2378 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 0.6794 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4288 1.3469 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0341 -0.2332 -1.5308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 -1.4100 0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6184 -0.9271 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5916 -2.1180 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3025 1.1779 1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 2.0455 0.3088 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2128 -0.7408 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 1.6713 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2683 0.9289 -0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1871 2.3066 -0.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 1.5412 1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2987 -0.8564 -2.0516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0921 0.7341 -2.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0205 -0.6982 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 -1.8507 0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0229 -2.1243 0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 -1.2986 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9526 -0.9052 1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0603 -0.3201 -1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5494 0.3428 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8988 -3.0102 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2724 -2.2389 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 27 1 0 0 0 0
2 5 1 0 0 0 0
2 28 1 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E)-2,6-dimethylocta-3,7-diene-2,6-diol
4.2 InChl
InChI=1S/C10H18O2/c1-5-10(4,12)8-6-7-9(2,3)11/h5-7,11-12H,1,8H2,2-4H3/b7-6+
4.3 InChlKey
QEOHJVNDENHRCH-VOTSOKGWSA-N
4.4 Canonical SMILES
CC(C)(C=CCC(C)(C=C)O)O
4.5 lsomeric SMILES
CC(C)(/C=C/CC(C)(C=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 |
| 八角莲 |
Dysosmae Verspiellis Rhixoma Et Radix |
- |
| 人参 |
Ginseng |
Radix Ginseng |
7. 相关靶点
8. 相关疾病
