3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
5.9245 2.0512 2.0246 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0330 1.5549 -0.3241 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2154 -0.3144 1.2381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2072 1.1081 -0.2823 N 0 0 2 0 0 0 0 0 0 0 0 0
1.3095 -2.2963 1.7634 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8209 -0.1811 1.1873 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2194 0.1970 -1.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 -1.2591 -0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4299 -1.7798 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5180 2.3527 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5719 1.3900 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 -2.4500 -0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5486 -2.7631 0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4483 -1.7005 1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0214 2.2020 -0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5816 1.8047 1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6649 -2.8214 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 -3.4318 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 1.5489 0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2229 2.7150 -1.5817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5642 -3.4908 -1.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2249 -3.7902 -0.5180 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9529 1.4093 0.5851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 2.5752 -1.5204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7515 1.9224 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 1.7760 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8574 0.8681 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3451 0.8027 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2533 0.2120 -1.9435 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9702 0.4982 -2.1646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5118 -1.8796 -1.8945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4590 -1.3722 -0.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 2.7146 -1.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 3.1584 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0584 2.1532 -0.4571 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2230 0.5117 0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1687 -1.2787 1.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0625 -2.3816 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0097 2.7196 1.8067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1774 1.0110 2.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -2.5943 -2.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1962 -3.6647 1.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0350 1.1610 1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6676 3.2260 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0077 -3.7789 -2.6572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1790 -4.3102 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 0.9138 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7695 2.9803 -2.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9036 2.3033 2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7632 2.4598 -1.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3434 0.1457 1.0044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2761 -0.8667 1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4081 0.2028 2.0385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 49 1 0 0 0 0
2 28 2 0 0 0 0
3 6 1 0 0 0 0
3 53 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 38 1 0 0 0 0
6 28 1 0 0 0 0
6 52 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 21 1 0 0 0 0
17 41 1 0 0 0 0
18 22 1 0 0 0 0
18 42 1 0 0 0 0
19 23 1 0 0 0 0
19 43 1 0 0 0 0
20 24 2 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-hydroxy-3-[4-[[2-hydroxyethyl-[2-(1H-indol-3-yl)ethyl]amino]methyl]phenyl]prop-2-enamide
4.2 InChl
InChI=1S/C22H25N3O3/c26-14-13-25(12-11-19-15-23-21-4-2-1-3-20(19)21)16-18-7-5-17(6-8-18)9-10-22(27)24-28/h1-10,15,23,26,28H,11-14,16H2,(H,24,27)/b10-9+
4.3 InChlKey
BWDQBBCUWLSASG-MDZDMXLPSA-N
4.4 Canonical SMILES
C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)C=CC(=O)NO
4.5 lsomeric SMILES
C1=CC=C2C(=C1)C(=CN2)CCN(CCO)CC3=CC=C(C=C3)/C=C/C(=O)NO
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
