3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
1.9540 2.3716 1.2052 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6081 -1.3625 1.1758 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8880 0.4497 0.1984 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1290 1.3692 0.2068 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4367 -0.8515 -0.3975 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2730 0.4204 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7539 -1.0038 0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3174 0.9690 -0.5778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5438 -2.0676 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4294 2.0725 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6068 0.3212 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7538 -2.1181 -0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2209 -3.3501 -0.7964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7050 -1.0543 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7603 1.0085 -0.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8240 2.4043 -0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0534 0.4213 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5899 0.2904 1.2471 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6867 -0.6841 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5614 0.5502 1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1734 0.5954 0.0098 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4869 -1.6046 -0.1703 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 -1.4927 1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1732 0.8385 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3661 2.0452 -0.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5700 1.3675 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6336 2.7734 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 2.6760 -1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 2.9347 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2302 -3.0991 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 -3.6502 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7023 -3.2141 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5170 -4.1833 -0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7688 2.5638 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7742 3.1312 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0460 2.6348 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1176 0.4069 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8905 1.0530 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 -0.5561 -0.1855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 29 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
12 14 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
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 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
4. 国际命名与标识
4.1 IUPAC Name
(3S,3aS,8aR)-3-hydroxy-3,8-dimethyl-5-propan-2-ylidene-2,3a,4,8a-tetrahydro-1H-azulen-6-one
4.2 InChl
InChI=1S/C15H22O2/c1-9(2)12-8-13-11(5-6-15(13,4)17)10(3)7-14(12)16/h7,11,13,17H,5-6,8H2,1-4H3/t11-,13-,15-/m0/s1
4.3 InChlKey
RHBOHEXDGUVIIY-WHOFXGATSA-N
4.4 Canonical SMILES
CC1=CC(=O)C(=C(C)C)CC2C1CCC2(C)O
4.5 lsomeric SMILES
CC1=CC(=O)C(=C(C)C)C[C@H]2[C@H]1CC[C@]2(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 |
| 姜黄 |
rhizome of Common Turmeric |
Rhizoma Curcumae longae |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
