3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 52 0 1 0 0 0 0 0999 V2000
9.7255 -0.4600 0.6720 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7935 0.7019 -1.0480 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5611 0.7096 -0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 0.1618 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9368 0.3796 -0.0119 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0090 0.5683 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7585 0.0299 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4511 0.5197 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2385 -0.1205 0.2748 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0694 0.3389 -0.3740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2814 -0.2763 0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1265 -1.1002 0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6210 0.1743 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2337 1.2696 1.1998 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8340 -0.4208 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1436 0.0736 -0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8532 -2.0662 -0.7739 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3772 -0.4769 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6754 -0.0062 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5314 0.3102 -1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4643 1.7979 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3852 -0.9304 0.1887 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3813 0.5255 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6902 0.6255 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9537 1.6642 -0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9903 0.2381 -1.5281 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7860 0.3244 1.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7875 -1.0665 0.1972 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3908 1.6115 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4437 0.2737 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3134 -1.2129 0.2115 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2353 0.1425 1.3396 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1380 1.4325 -0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0770 0.0565 -1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2157 -1.3701 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2545 -0.0108 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4864 -1.3615 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1600 -1.2494 0.7076 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 1.2692 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6562 -0.1041 -1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5430 1.0694 2.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2519 1.0983 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1501 2.3289 0.9354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 -0.1422 1.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7918 -1.5152 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1710 1.1704 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1763 -0.2156 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8108 -2.0513 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4842 -1.8319 -1.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0834 -3.0894 -0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3648 -1.5720 0.5130 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3591 -0.1586 1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5840 -0.1577 0.3060 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 12 1 0 0 0 0
5 14 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 17 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 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
14-methylhexadecanoic acid
4.2 InChl
InChI=1S/C17H34O2/c1-3-16(2)14-12-10-8-6-4-5-7-9-11-13-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)
4.3 InChlKey
FXUKWLSZZHVEJD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCCCCC(=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 |
| 车前草 |
all-grass of Rippleseed plantain |
Herba Plantaginis |
| 川乌 |
root of Common Monkshood |
Radix Aconiti |
| 川芎 |
Chuanxiong rhizome, Szechuan lovage root |
Radix chuanxiong；Rhizoma Chuanxiong |
| 党参 |
root Pilose Asiabell |
Radix Codonopsis pilosulae |
| 马鞭草 |
European Verbe Herb |
Herba Verbae |
| 牡荆子 |
Viticis Canbifoliae Fructus |
- |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
| 青风藤 |
Caulis Sinomenii |
- |
| 三七 |
Sanchi |
Radix Notoginseng |
7. 相关靶点
8. 相关疾病
