3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
-5.7145 0.6782 0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1722 -1.1198 0.0234 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8272 0.4926 -0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5166 -0.3009 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0724 -0.3949 -0.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7666 0.5364 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3834 0.3927 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0780 -0.2538 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6641 -0.4471 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3205 0.6320 0.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9413 0.3922 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5978 -0.1973 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1816 -0.4874 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9370 0.0771 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8407 1.1879 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8576 1.1032 0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4918 -0.9590 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5145 -0.9582 -0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0339 -1.1227 0.7101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -0.9695 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 1.1693 -0.9877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7463 1.2187 0.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3531 1.0145 0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4379 1.0856 -0.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0677 -0.9219 0.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1290 -0.8941 -0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6871 -1.0952 -0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 -1.1082 0.8996 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 1.3278 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2944 1.2569 0.9091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9877 1.0426 -0.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9292 1.0412 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6572 -0.7866 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6088 -0.8768 0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1793 -1.1281 0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0838 0.1315 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2380 -1.1274 -0.7782 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7102 0.8584 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
undecyl formate
4.2 InChl
InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-14-12-13/h12H,2-11H2,1H3
4.3 InChlKey
OASFNORBKVGDRW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCOC=O
4.5 lsomeric SMILES
-
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 |
| 地耳草 |
all - grass of Japanese St. Johnswort |
Herba Hyperici Japonici |
7. 相关靶点
8. 相关疾病
