3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
-3.4934 1.0408 0.3036 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4967 -0.9736 -0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 0.2991 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6838 -0.1996 0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1025 1.5529 0.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1059 -1.4296 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 2.0670 0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4546 -1.9855 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6822 1.4153 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6626 -1.3856 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8528 0.5323 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8576 -0.5219 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0612 0.9860 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0405 -1.0163 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3158 0.2246 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3118 -0.2720 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2790 -1.1643 0.0626 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4415 0.8511 -0.6651 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5403 0.8927 -0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3856 -0.6904 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4666 -1.8851 0.1875 C 0 0 0 0 0 0 0 0 0 0 0 0
9.6450 1.5556 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7279 0.1718 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
10.5891 0.0144 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6910 -1.2171 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7187 1.1374 0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6924 0.5247 -1.4173 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4311 -0.5005 -0.1853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6678 -0.4495 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4150 0.6065 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3646 2.3463 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0943 1.3277 1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1532 -1.1645 -1.7873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3482 -2.2156 -0.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7014 2.9709 0.6239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4784 2.3381 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6825 -2.8756 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3947 -2.2889 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8844 2.4136 -0.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8263 -2.4042 0.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6689 -0.4420 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7064 0.4837 -0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1661 1.9885 -0.6026 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1055 -2.0316 0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3505 -1.7273 0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6390 1.2015 -1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5881 1.9749 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3023 -1.5626 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4388 -2.9671 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7481 2.4275 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6815 0.6918 0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4253 -0.3111 1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6157 -1.7784 0.2856 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6561 1.6853 0.0642 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 9 2 0 0 0 0
2 8 1 0 0 0 0
2 10 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 6 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 31 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
9 11 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
11 13 2 0 0 0 0
11 41 1 0 0 0 0
12 14 2 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
18 22 1 0 0 0 0
18 46 1 0 0 0 0
19 23 2 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
20 48 1 0 0 0 0
21 25 2 0 0 0 0
21 49 1 0 0 0 0
22 26 2 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-phenyl-N-[6-[[(E)-3-phenylprop-2-enylidene]amino]hexyl]prop-2-en-1-imine
4.2 InChl
InChI=1S/C24H28N2/c1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24/h3-8,11-18,21-22H,1-2,9-10,19-20H2/b17-11+,18-12+,25-21?,26-22?
4.3 InChlKey
ATPFMBHTMKBVLS-NCDJPSHJSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC=NCCCCCCN=CC=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C=NCCCCCCN=C/C=C/C2=CC=CC=C2
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
