3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-6.0161 0.7270 0.0186 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8344 0.1759 -0.0027 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3783 1.4437 0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7414 -0.8705 -0.4309 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4408 -0.0418 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5766 0.9666 0.4212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9270 -1.2655 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2916 2.4684 -0.6731 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9649 -1.8612 0.6955 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3154 -0.4726 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8016 0.7511 0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4512 -1.4810 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7524 -0.6975 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6956 0.2687 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1227 -0.1114 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9124 1.8043 1.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4369 1.3202 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4138 -1.3656 -1.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7132 -0.4322 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9111 1.9360 0.7730 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5423 -2.0884 -0.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 2.1273 -1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2642 2.6766 -0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7388 3.4137 -0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3747 -1.3605 1.5798 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0476 -2.3702 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6819 -2.6276 0.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4364 1.5565 0.7775 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8343 -2.4406 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0635 -1.7403 -0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4772 1.3294 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 -1.1925 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 12 2 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 2 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-(diethylamino)phenyl]prop-2-enal
4.2 InChl
InChI=1S/C13H17NO/c1-3-14(4-2)13-9-7-12(8-10-13)6-5-11-15/h5-11H,3-4H2,1-2H3/b6-5+
4.3 InChlKey
JXXOTBSUZDDHLT-AATRIKPKSA-N
4.4 Canonical SMILES
CCN(CC)C1=CC=C(C=C1)C=CC=O
4.5 lsomeric SMILES
CCN(CC)C1=CC=C(C=C1)/C=C/C=O
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
