3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 1 0 0 0 0 0999 V2000
-3.1837 -0.5166 -0.1456 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8749 2.2699 0.1726 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8993 -2.7452 0.7202 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5348 -1.4602 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3799 -0.1212 0.7834 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 -0.4531 0.0769 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.2593 0.7478 -0.7868 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4716 1.9661 0.1551 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5773 -0.0058 1.5568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0786 1.4393 1.5301 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1911 -1.8802 -0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1407 0.6236 -1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7433 3.2525 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2618 0.1263 -0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2780 -2.0690 0.1107 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5274 -2.4112 -1.6037 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2737 -1.1801 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4411 0.7051 -0.3399 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2387 -0.2954 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0118 2.0071 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9477 0.8664 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8585 -0.6170 2.1119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5271 -0.0613 2.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5330 2.0146 2.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0077 1.4583 1.6705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4061 1.5806 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0706 -0.0505 -2.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0634 4.0732 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3412 3.1595 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9844 3.5590 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5383 -3.0338 0.5479 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 0.3406 0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0887 -1.8141 -2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1713 -3.4418 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6112 -2.4505 -1.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1229 2.5834 -0.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6594 -3.6671 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 2.6383 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 2.5550 -1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9634 1.8588 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 8 1 0 0 0 0
2 36 1 0 0 0 0
3 11 1 0 0 0 0
3 37 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 18 2 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5R,5aR,8S,8aR)-5,5a,8-trihydroxy-1,5,8-trimethyl-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one
4.2 InChl
InChI=1S/C15H20O5/c1-8-9-6-11-13(2,17)4-5-15(11,19)14(3,18)7-10(9)20-12(8)16/h7,11,17-19H,4-6H2,1-3H3/t11-,13+,14-,15-/m1/s1
4.3 InChlKey
HPNXJLIPUVXDNH-FAAHXZRKSA-N
4.4 Canonical SMILES
CC1=C2CC3C(CCC3(C(C=C2OC1=O)(C)O)O)(C)O
4.5 lsomeric SMILES
CC1=C2C[C@@H]3[C@@](CC[C@@]3([C@](C=C2OC1=O)(C)O)O)(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 |
| 片姜黄 |
Wenyujin Concise Rhizome |
Rhizoma Wenyujin Concisum |
| 郁金 |
Tuber - root of Common Turmeric |
Radix Curcumae |
7. 相关靶点
8. 相关疾病
