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
0.8438 1.3721 -0.4365 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3970 -1.3341 -1.3117 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1290 1.1448 1.3232 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8920 2.8828 -0.5068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8277 -0.7381 -1.6795 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3067 -0.9119 0.0487 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7888 0.5399 0.0793 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3866 -1.8735 0.8228 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9321 -1.8445 0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4818 -0.4531 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3110 0.5817 -0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -0.0016 -0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 1.7460 -0.3534 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 -0.7227 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3354 -0.1471 -0.4766 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3280 -0.4423 0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9466 0.2015 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 -0.9696 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 1.1287 -0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7625 -2.9000 0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4035 -1.6087 1.8877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8500 -2.4463 -0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2905 -2.3108 1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9244 -1.7956 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3016 0.9354 -0.6423 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0299 -0.7472 -1.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0988 1.1440 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3222 -0.0872 0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4344 -1.5264 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0074 -0.2039 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8369 1.2852 1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 0.0135 2.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2271 -0.4843 -2.4014 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,6S,7S)-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-QPICXUTDSA-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
