3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 1 0 0 0 0 0999 V2000
-9.2843 0.6368 0.3212 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2715 -1.2989 -0.2942 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8363 0.2879 -0.1062 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5449 -0.5239 -0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1106 -0.5765 -0.1859 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3102 0.3671 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0190 -0.4348 -0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7865 0.4516 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5380 -0.3039 -0.2308 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 0.5129 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3301 0.2666 -0.6142 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0946 -0.3095 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3806 -1.3317 1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3299 0.5761 0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6548 -0.1886 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7695 1.3313 0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9121 0.6599 0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1953 -0.1224 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8533 1.0381 -0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8194 0.8409 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5284 -1.0095 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5129 -1.3181 0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9645 -1.3253 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 0.8339 0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3433 1.1768 -0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9970 -0.8841 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9928 -1.2569 0.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8102 1.2725 -0.8115 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 0.9104 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5927 -0.7252 -1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5284 -1.1582 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7433 0.9620 1.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 1.3419 -0.6850 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1141 0.7501 -1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1782 -0.4056 -0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1411 -0.8008 -1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0879 -1.0999 0.6923 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4357 -0.6542 1.9765 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5853 -2.0561 1.3203 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3227 -1.8868 1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3192 1.3762 -0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 1.0626 1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6588 -1.0042 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6997 -0.6699 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0948 0.8881 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6151 1.8953 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9645 2.0424 0.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9197 1.4778 -0.5280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9038 1.0871 1.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1187 0.1297 0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 50 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 19 1 0 0 0 0
3 20 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 16 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 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 17 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 18 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
13-methylpentadecanoic acid
4.2 InChl
InChI=1S/C16H32O2/c1-3-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18/h15H,3-14H2,1-2H3,(H,17,18)
4.3 InChlKey
WWASUAHHCLARMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(C)CCCCCCCCCCCC(=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 |
| 白芍 |
White peony root |
Radix Paeoniae Alba |
| 白芷 |
Dahurian Angelica Root |
Radix Angelicae Dahuricae |
| 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 |
7. 相关靶点
8. 相关疾病
