3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 0 0 0 0 0 0999 V2000
10.0815 -0.5673 0.0565 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9753 1.3919 -0.2627 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5434 -0.5280 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2768 0.3079 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8030 0.2894 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 -0.4651 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1004 -0.5053 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3988 0.2762 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2808 0.3370 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6600 -0.5659 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5647 -0.4574 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9646 0.2273 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8742 0.3031 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1219 -0.5565 0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4336 0.2204 -0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0812 1.4136 0.6997 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.1694 -0.6997 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6992 -0.6112 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9599 0.1898 -0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5138 -1.4077 -0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5778 -0.8935 1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3215 1.2029 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2405 0.6548 -1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8279 1.1656 0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7599 0.6686 -1.2497 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0274 -1.3845 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -0.7726 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1178 -0.9170 0.9773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0824 -1.3659 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3948 1.1325 0.4123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4011 0.6793 -1.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2799 0.6720 -1.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2812 1.2399 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6421 -0.9859 0.9609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6414 -1.4165 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5523 -0.8114 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5573 -1.3540 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9841 0.6124 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9088 1.1720 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 0.6916 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0912 -0.9889 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1091 -1.3961 -0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4422 1.0567 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4506 0.6726 -1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9571 1.0976 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0630 1.8911 0.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3332 2.1815 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2101 -1.1080 0.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1055 -0.1629 -0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1216 -1.5393 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7213 -1.0206 1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7016 -1.4406 -0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8940 -0.0360 -0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 53 1 0 0 0 0
2 19 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 20 1 0 0 0 0
3 21 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
15-methylhexadecanoic acid
4.2 InChl
InChI=1S/C17H34O2/c1-16(2)14-12-10-8-6-4-3-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
4.3 InChlKey
IIUXHTGBZYEGHI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCCCCCC(=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 |
| 鲩鱼 |
Ctenopharyngodon idllus |
- |
7. 相关靶点
8. 相关疾病
