3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 55 0 0 0 0 0 0 0999 V2000
-10.7034 -0.6004 0.0094 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.6697 1.4089 -0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9327 -0.4399 0.1372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1771 0.4122 -0.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 0.3176 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4910 -0.3245 0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7330 0.5507 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 -0.5021 0.0926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0471 -0.1875 0.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9449 0.3232 -0.0767 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2938 0.6638 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1926 -0.5482 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6144 -0.0836 0.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5043 0.2315 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7892 -0.5943 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0669 0.2473 -0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7718 -1.3308 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7991 0.8580 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3321 -0.6015 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6058 0.1995 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9612 -0.8197 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9526 -1.3151 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 0.7508 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1305 1.3125 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6203 0.7529 -1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 1.1625 0.6265 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4747 -0.7015 1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5605 -1.2004 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7491 0.9287 -1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6639 1.4258 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6620 -1.3208 -0.6376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6656 -0.9654 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 -1.0836 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0528 -0.5279 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9514 0.7927 -1.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9611 1.1309 0.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2763 1.0131 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2503 1.5592 0.6256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1719 -1.0339 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1750 -1.3496 -0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6324 -0.3957 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5199 1.0230 0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5107 0.7388 -1.0262 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8015 -1.3574 -0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7756 -1.1281 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 1.0144 0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0843 0.7814 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6567 -1.0907 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0366 -2.0976 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7621 -1.7786 -0.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8405 1.1958 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7244 1.7427 0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7456 0.3582 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3529 -1.0773 1.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3299 -1.3823 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5330 -0.0893 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 56 1 0 0 0 0
2 20 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 6 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 8 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 13 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 41 1 0 0 0 0
14 15 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 19 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 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
19 20 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
16-methylheptadecanoic acid
4.2 InChl
InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
4.3 InChlKey
XDOFQFKRPWOURC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCCCCCCCC(=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 |
| 天南星 |
Jackinthepulpit Tuber |
Rhizoma Arisaematis |
7. 相关靶点
8. 相关疾病
