3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
0.8472 -1.4466 -0.0714 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1533 1.5015 -1.5208 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3650 -1.1513 0.9515 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8962 -2.8749 -0.5398 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9059 0.0700 1.7380 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2538 0.9837 -0.1944 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7889 -0.4873 -0.1699 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4458 1.8743 0.7669 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9256 1.8031 0.5277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4783 0.4089 0.2465 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3136 -0.5838 -0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8545 -0.0877 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4773 -1.7665 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9868 0.5836 0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3538 -0.0375 0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2984 0.6608 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8512 0.5498 -2.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3103 1.0474 0.0926 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1120 -1.0075 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6584 1.5673 1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7645 2.9188 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4153 2.2054 1.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6591 2.4422 -0.3229 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9438 1.6444 0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3153 -1.1049 0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7144 0.9513 -2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3310 -1.1244 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3009 0.2260 -0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4107 1.7187 -0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9002 1.0643 -2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7343 -0.4980 -2.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5971 1.0053 -2.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 -0.4362 2.3416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 27 1 0 0 0 0
4 13 2 0 0 0 0
5 15 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 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 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
12 14 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 16 1 0 0 0 0
15 25 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,6R,7R)-6,7-dihydroxy-3-[(2R)-2-hydroxybutylidene]-4,5,6,7-tetrahydro-2-benzofuran-1-one
4.2 InChl
InChI=1S/C12H16O5/c1-2-6(13)5-9-7-3-4-8(14)11(15)10(7)12(16)17-9/h5-6,8,11,13-15H,2-4H2,1H3/b9-5-/t6-,8-,11+/m1/s1
4.3 InChlKey
XJGANEFDEDYAJS-IFUCJSHLSA-N
4.4 Canonical SMILES
CCC(C=C1C2=C(C(C(CC2)O)O)C(=O)O1)O
4.5 lsomeric SMILES
CC[C@H](/C=C\1/C2=C([C@H]([C@@H](CC2)O)O)C(=O)O1)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 |
| 川芎 |
Chuanxiong rhizome, Szechuan lovage root |
Radix chuanxiong；Rhizoma Chuanxiong |
7. 相关靶点
8. 相关疾病
