3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 48 0 0 0 0 0 0 0999 V2000
-9.9018 -0.7989 -0.1308 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.4334 1.4091 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7738 0.4061 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4992 -0.4433 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0907 -0.3737 0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7811 0.3951 0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3680 0.4727 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0601 -0.4476 0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6468 -0.3687 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3753 0.3376 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9310 0.4666 0.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6145 -0.5601 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2074 -0.3736 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9301 0.2190 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4854 0.4695 -0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1937 -0.6385 -0.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7540 -0.3526 -0.2196 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4662 0.1813 -0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 1.0147 1.0397 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7475 1.1108 -0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5186 -1.0875 -0.7957 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4902 -1.1066 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0711 -1.0168 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1383 -1.0463 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7778 1.0794 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7927 1.0183 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3449 1.1206 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3839 1.1321 0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0446 -1.0635 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 -1.1458 -0.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6394 -1.0594 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6530 -0.9859 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4177 1.0105 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3849 0.9713 -0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9474 1.0470 0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9175 1.1903 -0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5475 -1.2642 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6293 -1.1608 0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2437 -1.0745 0.7997 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1701 -0.9790 -0.9573 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9116 0.8141 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9788 0.9407 0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4319 1.1977 -0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5502 1.0434 0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2197 -1.2359 0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1779 -1.3215 -0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0
10.8616 -1.0703 0.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7406 -0.9077 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6329 0.2995 -0.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 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 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 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 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 13 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 15 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 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 18 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 47 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
hexadecanoyl chloride
4.2 InChl
InChI=1S/C16H31ClO/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3
4.3 InChlKey
ARBOVOVUTSQWSS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCCCC(=O)Cl
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
