3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.0091 1.3886 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9357 -1.3817 -1.6470 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2380 1.1358 0.9470 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6892 2.8765 -0.4123 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1308 -0.9401 -0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6439 0.5184 -0.1907 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3803 -1.8795 0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 -1.8393 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3655 -0.4464 0.2445 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1706 0.5768 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9780 0.0184 0.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3028 1.7472 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 -0.6888 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4696 -0.1010 0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3785 -0.7798 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7860 -0.2050 -0.4530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2043 -1.0009 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9338 1.0863 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7208 -2.9117 0.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6183 -1.6006 1.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5760 -2.4557 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3775 -2.2849 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0170 -1.7563 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 -1.2626 -1.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2015 1.1235 0.8170 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4536 0.9791 0.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8843 -0.2409 1.5398 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9663 -0.6526 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4276 -1.8583 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7788 0.8660 -0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4193 -0.7042 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2403 -0.3452 0.5330 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 5 1 0 0 0 0
2 24 1 0 0 0 0
3 6 1 0 0 0 0
3 25 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 17 1 0 0 0 0
6 10 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
11 13 2 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3Z,6S,7S)-3-butylidene-6,7-dihydroxy-4,5,6,7-tetrahydro-2-benzofuran-1-one
4.2 InChl
InChI=1S/C12H16O4/c1-2-3-4-9-7-5-6-8(13)11(14)10(7)12(15)16-9/h4,8,11,13-14H,2-3,5-6H2,1H3/b9-4-/t8-,11+/m0/s1
4.3 InChlKey
DQNGMIQSXNGHOA-JXQVETIVSA-N
4.4 Canonical SMILES
CCCC=C1C2=C(C(C(CC2)O)O)C(=O)O1
4.5 lsomeric SMILES
CCC/C=C\1/C2=C([C@@H]([C@H](CC2)O)O)C(=O)O1
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 |
| 茶芎 |
Chaxiong Ligusticum |
Ligusticum sinense cv. chaxiong |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 川芎 |
Chuanxiong rhizome, Szechuan lovage root |
Radix chuanxiong；Rhizoma Chuanxiong |
| 藁本 |
Ligustici Rhizoma Et Radix |
- |
7. 相关靶点
8. 相关疾病
