3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-1.6366 -1.9711 -1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6730 2.5888 -0.4357 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7960 1.8518 0.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8954 -2.3062 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8326 0.9935 -0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6841 -0.4895 0.4290 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8737 -1.4067 -0.0038 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1595 1.6072 0.4648 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3502 1.8864 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 -0.6316 -0.1204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2547 0.5832 0.7914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7984 1.0396 -1.6532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7155 -1.1054 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6279 1.1679 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 -0.1821 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0540 -2.5699 0.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 -0.3530 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7691 0.9125 0.0526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 -1.6155 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7098 -0.4190 1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9632 2.1420 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2257 2.0920 1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3729 2.8530 -0.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 -1.2916 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3888 -0.3167 -1.1548 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2435 1.0515 0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1362 0.2461 1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0558 0.4902 -2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6968 0.6153 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7149 2.0693 -2.0201 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1542 -3.1877 1.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3042 -2.2086 1.9905 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8516 -3.2441 0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8917 -2.5915 -1.2292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0166 3.3038 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7779 1.2962 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0439 -1.4431 -0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7815 -2.2924 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -2.1177 -1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 34 1 0 0 0 0
2 8 1 0 0 0 0
2 35 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
4 13 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
8 11 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,5R,8S,8aS)-5,8-dihydroxy-3,5,8a-trimethyl-6,7,8,9-tetrahydro-4aH-benzo[f][1]benzofuran-4-one
4.2 InChl
InChI=1S/C15H20O4/c1-8-7-19-9-6-14(2)10(16)4-5-15(3,18)13(14)12(17)11(8)9/h7,10,13,16,18H,4-6H2,1-3H3/t10-,13-,14+,15+/m0/s1
4.3 InChlKey
QXEXMTIZXNCRJO-BSLXNSKLSA-N
4.4 Canonical SMILES
CC1=COC2=C1C(=O)C3C(CCC(C3(C2)C)O)(C)O
4.5 lsomeric SMILES
CC1=COC2=C1C(=O)[C@@H]3[C@](CC[C@@H]([C@]3(C2)C)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 |
7. 相关靶点
8. 相关疾病
