3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-6.6793 -0.1846 -2.5647 Br 0 0 0 0 0 0 0 0 0 0 0 0
6.1336 -0.4087 1.9475 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 3.3865 0.8825 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7799 -1.0640 0.2199 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1313 0.7640 -0.7669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2860 -0.5210 -0.3808 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5876 0.1132 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7887 0.4001 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 -1.7806 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7587 1.3842 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7463 1.6871 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5753 2.2664 0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 -2.6915 -0.5247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9365 1.7563 0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8560 2.3364 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2027 1.0197 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2358 1.9200 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1834 -2.6226 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5060 -3.6048 0.4677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1481 -3.4669 -0.4172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4708 -4.4489 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7559 0.7978 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9223 1.1004 0.9858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8508 0.5429 1.6871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8581 2.3453 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7918 -4.3798 0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 0.0989 -0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2311 0.7057 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0519 -0.1557 1.5654 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1670 1.9511 -1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6050 -0.3778 0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8535 1.1311 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3609 -0.6109 -0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7123 0.3324 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7526 -0.0809 -0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7275 0.6353 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0163 -1.6173 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1334 -2.3247 -1.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0199 2.6613 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 3.2585 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4759 -1.9315 -1.7530 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5191 -3.6673 0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1760 -3.4154 -0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 -5.1594 1.7910 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2573 1.1773 -1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 0.7696 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4313 0.7077 2.6767 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3357 2.9843 -1.7915 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5429 -5.0372 1.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5449 -0.5211 2.4624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6383 2.2905 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0717 -1.3102 1.1144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3848 1.1573 -1.6195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 28 1 0 0 0 0
3 12 2 0 0 0 0
4 31 1 0 0 0 0
4 52 1 0 0 0 0
5 32 1 0 0 0 0
5 53 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 33 1 0 0 0 0
7 34 1 0 0 0 0
8 11 1 0 0 0 0
8 35 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 12 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
11 15 2 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
16 22 2 0 0 0 0
16 24 1 0 0 0 0
17 23 2 0 0 0 0
17 25 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 26 2 0 0 0 0
20 43 1 0 0 0 0
21 26 1 0 0 0 0
21 44 1 0 0 0 0
22 27 1 0 0 0 0
22 45 1 0 0 0 0
23 28 1 0 0 0 0
23 46 1 0 0 0 0
24 29 2 0 0 0 0
24 47 1 0 0 0 0
25 30 2 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
27 31 2 0 0 0 0
28 32 2 0 0 0 0
29 31 1 0 0 0 0
29 50 1 0 0 0 0
30 32 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3E,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one
4.2 InChl
InChI=1S/C26H21Br2NO3/c27-22-12-18(6-8-24(22)30)10-20-15-29(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(28)13-19/h1-13,30-31H,14-16H2/b20-10+,21-11+
4.3 InChlKey
KNMFTTWVELIVCC-CLVAPQHMSA-N
4.4 Canonical SMILES
C1C(=CC2=CC(=C(C=C2)O)Br)C(=O)C(=CC3=CC(=C(C=C3)O)Br)CN1CC4=CC=CC=C4
4.5 lsomeric SMILES
C\1N(C/C(=C\C2=CC(=C(C=C2)O)Br)/C(=O)/C1=C/C3=CC(=C(C=C3)O)Br)CC4=CC=CC=C4
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
