3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-4.0809 0.4611 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9534 -1.5536 0.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0801 -0.2957 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3742 0.5234 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8152 0.5648 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6384 -0.3354 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4464 -0.3049 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8990 0.5267 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7270 0.5248 0.0619 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1590 -0.3235 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9702 -0.3294 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3308 -0.2346 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4571 0.7763 -0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0886 -0.9806 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0550 -0.9188 -0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4054 1.1325 0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3598 1.2217 -0.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8018 1.2493 -0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8261 1.1801 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6366 -0.9072 -1.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6379 -1.0609 0.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4339 -0.9829 0.9030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4388 -0.9398 -0.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9166 1.2374 -0.8279 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8925 1.1135 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7577 1.1324 0.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7469 1.1899 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2129 -0.9017 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1875 -1.0219 0.8099 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0476 0.3129 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4247 -0.8669 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3720 -0.8616 -0.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4297 0.2774 -0.1036 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4185 1.4228 0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3667 1.4280 -0.9488 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 11 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 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 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 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 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 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
12 13 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl nonanoate
4.2 InChl
InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3
4.3 InChlKey
BYEVBITUADOIGY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCC(=O)OCC
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 |
| 猫爪草 |
Catclaw Buttercup Root |
Radix Ranunculi Terti |
| 木棉花 |
Flower of Common Bombax |
Flos Gossampini |
| 牛膝 |
root of Twotooth Achyranthes |
Radix Achyranthis bidentatae |
| 锁阳 |
Songaria Cynomorium |
Cynomorium songaricum |
| 天冬 |
Cochinchinese Asparagus Root |
Radix Asparagi |
7. 相关靶点
8. 相关疾病
