3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 41 0 1 0 0 0 0 0999 V2000
0.0092 -0.0298 -1.6036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0240 1.4432 1.6211 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3601 0.0694 -0.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4289 1.2281 -0.0555 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9208 -1.3253 0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 -0.0162 -0.1649 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8866 1.3058 0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3597 -1.2426 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3137 1.2830 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0990 0.0384 0.0301 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2581 -2.5856 -0.3980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9953 -1.5775 1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1840 2.5809 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2798 -0.0354 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 0.0217 -0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7860 -0.0005 0.2734 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6091 -1.1576 -0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9508 -2.1044 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3524 -1.3408 -1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3016 1.3722 -1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8777 2.1600 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3023 0.0607 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7561 -2.7390 -0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8346 -3.4875 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1989 -2.5224 -1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0038 -1.7216 2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4938 -0.7754 2.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5643 -2.4919 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7908 2.7121 0.1818 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0401 2.5700 -1.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 3.4741 -0.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -0.0700 1.4787 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8665 -0.0167 -2.0180 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5103 2.2649 1.8047 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8549 -0.7218 -0.3620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3711 0.0865 -1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7394 -0.0697 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7412 -1.0707 -1.3621 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6137 -1.1526 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1410 -2.1227 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3180 1.2085 0.3379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 33 1 0 0 0 0
2 7 1 0 0 0 0
2 34 1 0 0 0 0
3 10 1 0 0 0 0
3 35 1 0 0 0 0
4 16 1 0 0 0 0
4 41 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4S)-1-[(E,3R)-3-hydroxybut-1-enyl]-2,6,6-trimethylcyclohexane-1,2,4-triol
4.2 InChl
InChI=1S/C13H24O4/c1-9(14)5-6-13(17)11(2,3)7-10(15)8-12(13,4)16/h5-6,9-10,14-17H,7-8H2,1-4H3/b6-5+/t9-,10+,12-,13-/m1/s1
4.3 InChlKey
CTCKPFXFWVNGLG-HCSJXBKUSA-N
4.4 Canonical SMILES
CC(C=CC1(C(CC(CC1(C)O)O)(C)C)O)O
4.5 lsomeric SMILES
C[C@H](/C=C/[C@@]1([C@](C[C@H](CC1(C)C)O)(C)O)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 |
| 帕克夜香树 |
Parqui Cestrum |
Cestrum parqui |
7. 相关靶点
8. 相关疾病
