3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 34 0 0 0 0 0 0 0999 V2000
-7.3009 -0.7061 0.0877 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7673 1.4547 -0.0378 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4880 -0.5371 0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7421 0.3319 -0.1001 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7836 0.3140 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0108 -0.5238 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0370 -0.5592 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2966 0.2951 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3390 0.2438 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5684 -0.5534 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5898 -0.6299 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7970 0.3045 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8366 0.2293 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7514 0.3364 0.6754 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -1.1097 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4637 -1.2618 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6969 0.9171 -1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7802 1.0449 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7729 1.0260 0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8116 0.9005 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9575 -1.2546 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0572 -1.0963 0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -1.1418 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0308 -1.2808 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2679 0.8352 -1.2068 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3236 1.0570 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3607 0.9369 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3386 0.8639 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5669 -1.1402 0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5814 -1.2678 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5974 -1.2907 -0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6064 -1.2417 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9174 0.9216 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6207 0.9730 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6843 -0.2656 1.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 2 0 0 0 0
12 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dodec-11-enoyl chloride
4.2 InChl
InChI=1S/C12H21ClO/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2H,1,3-11H2
4.3 InChlKey
PQKXXDHGANJVSY-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCCCCCCCCCC(=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
