3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 0 0 0 0 0 0999 V2000
6.0857 0.1020 1.2103 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.1094 0.2744 -0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8440 -0.1609 -0.2614 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 -0.9440 0.2566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9400 1.2797 -0.6311 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9944 -1.1631 0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3167 1.0606 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3449 0.5061 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7226 -0.2352 0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2879 -0.4637 -0.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3159 -0.3954 -0.3133 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 0.9997 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6095 -1.2509 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5874 1.2189 0.5157 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9854 -1.0315 -0.2678 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4742 0.2033 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9978 -1.7431 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 2.2363 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3938 -2.1167 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9681 1.8499 -1.0466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6284 1.5548 -0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0024 -1.5119 -0.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7802 0.1690 -1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5447 -1.4532 -0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5618 1.8128 0.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2478 -2.2197 -0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9689 2.1784 0.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6762 -1.8221 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5455 0.3736 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 4 2 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 6 2 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 17 1 0 0 0 0
5 7 2 0 0 0 0
5 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 2 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 22 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(chloromethyl)-4-[(E)-2-phenylethenyl]benzene
4.2 InChl
InChI=1S/C15H13Cl/c16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13/h1-11H,12H2/b7-6+
4.3 InChlKey
IWJQBYQAGGHNAB-VOTSOKGWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC2=CC=C(C=C2)CCl
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)CCl
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
