3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
6.2596 0.7312 0.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3183 -1.3379 -0.2658 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4004 -0.4838 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7018 0.2713 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1454 0.3702 0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9606 -0.5794 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1604 -0.4010 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3025 0.1028 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3766 0.5044 0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6848 -0.2748 -0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4496 -0.8908 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5441 1.3533 -0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9182 0.6115 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2204 -0.1430 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5661 0.1662 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -1.3625 0.5652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4127 -0.8575 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7385 1.1514 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6908 0.6393 1.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1763 1.2236 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1607 0.7836 1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8709 -1.4833 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -0.9219 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1833 -0.8198 -1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2003 -1.2440 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2948 0.3989 1.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3406 0.9442 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3478 1.3326 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7094 -0.7411 -1.0348 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7191 -1.0941 0.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3135 -1.7784 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4097 -0.4377 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5100 -1.2180 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5330 1.7767 -0.3346 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8068 2.1309 -0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4904 1.1260 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8996 1.4102 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9057 1.0636 1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7349 -0.6037 0.7345 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6865 -0.2484 -1.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2998 0.9644 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 7 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 13 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 10-methylundecanoate
4.2 InChl
InChI=1S/C13H26O2/c1-12(2)10-8-6-4-5-7-9-11-13(14)15-3/h12H,4-11H2,1-3H3
4.3 InChlKey
XPVCTJYIICVJOE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)CCCCCCCCC(=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
