3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 0 0 0 0 0 0999 V2000
6.2965 -0.8123 -0.1023 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3360 1.2443 0.0132 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1663 0.4194 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1682 -0.3272 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3834 -0.5103 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3856 0.6022 0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7220 -0.1462 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7197 0.2376 0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9003 0.8283 -0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9161 -0.7102 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2776 0.2238 -0.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2325 0.0251 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5968 -1.0746 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2020 1.0042 -0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2236 1.1356 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 -1.0367 -0.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2020 -0.9197 1.0073 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3396 -1.1088 0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 -1.2140 -0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3495 1.2828 0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3229 1.2259 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7493 0.8726 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7883 0.9116 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7391 -0.8516 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8062 -0.7323 0.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7965 1.4081 -1.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8478 1.5466 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9006 -1.3378 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8666 -1.3550 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0977 0.9382 -0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6382 -1.3791 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8482 -1.8564 0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1465 -0.3232 -0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 33 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 6 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 13 2 0 0 0 0
11 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
undec-10-enoic acid
4.2 InChl
InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
4.3 InChlKey
FRPZMMHWLSIFAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCCCCCC(=O)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 |
| 草乌 |
Kusnezoff Monkshood Root |
Radix Aconiti Kusnezoffii |
7. 相关靶点
8. 相关疾病
