3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
8.1551 0.6094 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1199 -1.3774 -0.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0493 -0.3188 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7941 0.5179 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3174 0.5241 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 -0.3138 -0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6101 -0.2818 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7316 0.5308 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8755 0.5519 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2054 -0.1972 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0033 -0.2932 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2566 0.5454 0.1423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5601 -0.2239 -0.0872 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4209 0.7224 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3546 -1.4007 0.7147 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8129 0.6193 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0773 -0.1944 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4341 -0.0199 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0134 -0.7419 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0796 -1.1602 0.4945 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 0.9242 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7753 1.3715 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3017 1.3420 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3214 0.9882 0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5030 -0.7348 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5318 -1.1575 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6354 -0.7097 -1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5887 -1.1211 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7211 0.9348 1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7297 1.3859 -0.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8483 1.4170 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8547 0.9564 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9997 -1.1613 0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0251 -0.6767 -1.1455 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1988 -0.5829 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2362 0.9167 1.1744 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 1.4264 -0.5115 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5784 -1.0985 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5744 -0.6144 -1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3460 0.1798 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3451 1.5561 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5036 1.1393 0.9098 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5880 -2.1565 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3265 -1.8852 0.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2808 -1.0990 1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7967 1.0248 1.1659 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8397 1.4482 -0.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5264 -0.8399 0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5765 -0.3832 -0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2033 0.7258 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 17 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 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 11 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 14 1 0 0 0 0
10 15 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 17 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 13-methyltetradecanoate
4.2 InChl
InChI=1S/C16H32O2/c1-15(2)13-11-9-7-5-4-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
4.3 InChlKey
OGGUSDOXMVVCIX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(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
7. 相关靶点
8. 相关疾病
