3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 60 0 0 0 0 0 0 0999 V2000
0.3798 2.6664 2.3953 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0840 0.4830 -0.3869 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5445 0.0234 1.5022 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2121 -0.2236 0.1802 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4750 2.7349 0.2433 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5833 0.2765 0.5987 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2193 1.6877 -0.3568 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6906 0.6624 -1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8366 3.1152 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1522 1.1122 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -0.5266 -0.8326 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6717 3.4673 0.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7265 0.6316 -2.2171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0030 1.6973 1.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0527 -1.7496 -1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4388 -0.5846 -2.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0928 -1.7557 -2.4695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4680 2.3886 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 1.6417 0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6999 2.3740 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5897 -1.9250 0.8679 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4850 -0.4513 1.0287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9012 1.8181 -0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 -2.7404 1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3969 -2.4297 -0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7819 -4.6598 0.5666 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0275 -4.1235 1.5681 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4939 -3.8128 -0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9802 2.5080 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8863 -6.1387 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9061 1.5241 -1.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3141 0.3089 -0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6995 3.7379 -0.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5687 3.4052 -1.4034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8146 -0.8944 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4335 4.5328 0.4714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 3.2743 1.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2115 1.5338 -2.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5340 0.9283 2.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7500 2.3659 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3989 2.2763 2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5601 -2.6621 -1.1592 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6965 -0.6143 -3.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2684 2.5504 -0.7336 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8525 -2.6896 -2.9711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4087 -0.2049 0.2592 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6524 3.4584 0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7555 -2.3382 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9361 -1.8084 -0.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5851 -4.7731 2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1222 -4.2188 -1.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1020 3.5814 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7055 -6.5267 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0428 -6.6354 0.7046 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0715 -6.4099 -0.6401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8825 1.6809 -1.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6197 -0.7170 -1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 2 0 0 0 0
2 23 1 0 0 0 0
2 32 1 0 0 0 0
3 22 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 35 1 0 0 0 0
5 12 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 2 0 0 0 0
8 11 1 0 0 0 0
8 13 2 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 14 1 0 0 0 0
11 15 2 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 16 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 43 1 0 0 0 0
17 45 1 0 0 0 0
18 19 1 0 0 0 0
19 20 2 3 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
23 29 2 0 0 0 0
24 27 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
26 30 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(furan-2-yl)-3-[2-(2-methyl-1H-indol-3-yl)ethylamino]-3-oxoprop-1-en-2-yl]-4-methylbenzamide
4.2 InChl
InChI=1S/C26H25N3O3/c1-17-9-11-19(12-10-17)25(30)29-24(16-20-6-5-15-32-20)26(31)27-14-13-21-18(2)28-23-8-4-3-7-22(21)23/h3-12,15-16,28H,13-14H2,1-2H3,(H,27,31)(H,29,30)
4.3 InChlKey
WENLZCZPDOADNI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C(=O)NC(=CC2=CC=CO2)C(=O)NCCC3=C(NC4=CC=CC=C43)C
4.5 lsomeric SMILES
-
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
