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
-8.6275 -0.3959 0.4523 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5749 1.3097 -0.6904 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4318 -0.7354 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1721 0.0080 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7313 -0.1775 -0.5401 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9087 -0.6465 0.1856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6488 0.0742 -0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3500 -0.5502 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0519 0.0761 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 -0.6295 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9845 1.3163 -0.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 0.0913 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
8.9208 -1.0359 -0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7687 -0.5585 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0290 0.2026 -0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2162 1.6692 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2908 -0.4940 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5441 0.2682 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.8977 0.2076 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4929 -0.7132 1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3375 -1.7924 -0.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2051 1.0504 -0.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1254 0.0155 -1.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6499 -0.2806 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9430 -0.6314 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8679 -1.6980 -0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6864 1.1258 0.0118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6297 0.0687 -1.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3511 -0.5036 1.3176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3480 -1.6159 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0602 0.0607 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0267 1.1307 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2191 -1.6670 -0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1999 -0.6610 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8696 1.6323 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1573 1.9201 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4444 1.1329 0.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 0.1204 -1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7371 -0.6286 1.3181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8209 -1.5858 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8586 -0.6491 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8033 -2.0656 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0126 -1.0726 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0667 0.2849 -1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9856 1.2262 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3671 2.7491 1.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1064 1.1753 1.6075 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3570 1.3951 1.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2507 -0.5784 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3605 -1.4976 -0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9448 1.2043 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0734 0.2603 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6725 -0.4175 0.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 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 11 1 0 0 0 0
5 13 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 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 15 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 13-methylpentadecanoate
4.2 InChl
InChI=1S/C17H34O2/c1-4-16(2)14-12-10-8-6-5-7-9-11-13-15-17(18)19-3/h16H,4-15H2,1-3H3
4.3 InChlKey
FRGDXZRZDAJTOU-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCCCC(=O)OC
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 |
| 十大功劳叶 |
leaf of leatherleaf Mahonia |
Folium Mahoe |
7. 相关靶点
8. 相关疾病
