3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 0 0 0 0 0 0999 V2000
-4.2039 4.9595 -0.3336 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 -1.1217 -0.7167 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8960 -2.3473 -0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7320 3.0223 1.8729 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1490 0.9922 0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8261 -0.6181 -0.1139 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3435 1.6250 -0.5681 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7395 -3.1960 0.2240 N 0 0 0 0 0 0 0 0 0 0 0 0
9.1014 1.3166 0.8373 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9110 -1.0886 -0.3373 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2509 2.5797 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4377 2.5505 0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1955 2.8778 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0865 2.8263 1.8345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7942 2.2927 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9722 2.3805 -1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1299 2.9871 0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 2.4867 -2.0682 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3821 2.7855 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6458 3.3027 -0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4195 0.7331 -0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1569 -1.8016 0.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1169 -3.0852 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9212 2.9060 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 -1.9121 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5653 -2.6474 -0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8711 -2.8644 0.8032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8310 -4.1480 0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9085 -2.0584 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8641 -2.2427 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2082 -4.0376 1.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5673 -1.6777 -0.3269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9043 -3.9979 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1755 1.3095 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2475 -3.4088 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2454 -4.3785 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3757 0.0419 -0.3390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 -1.2797 -0.3754 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0355 0.0179 -0.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
10.2045 2.2465 0.5913 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4031 1.6718 2.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6736 2.9018 2.7399 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2019 3.2412 2.7051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7665 2.1457 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9354 3.2185 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5697 2.3328 -3.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4011 2.8613 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8240 -0.7290 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2706 -1.0990 -0.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6712 3.6194 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9443 -2.7907 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3483 -4.0706 0.5618 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3279 -5.0684 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7642 -4.8651 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3096 -0.6233 -0.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 -4.7851 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5355 2.2018 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7384 1.3360 -1.2337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2609 -3.7822 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5086 -5.4298 -0.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5745 -0.1297 -0.2756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9414 -0.8842 -0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4640 0.9378 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8536 3.2750 0.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9104 2.2366 1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7725 1.9470 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9555 2.6714 2.0261 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6126 0.9499 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0963 1.6496 2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 30 2 0 0 0 0
3 38 2 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 43 1 0 0 0 0
5 15 2 0 0 0 0
5 21 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 48 1 0 0 0 0
7 21 2 0 0 0 0
7 24 1 0 0 0 0
8 23 1 0 0 0 0
8 30 1 0 0 0 0
8 52 1 0 0 0 0
9 34 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 29 1 0 0 0 0
10 38 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 2 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
14 42 1 0 0 0 0
15 20 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 45 1 0 0 0 0
18 19 2 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
20 24 2 0 0 0 0
22 25 2 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 28 2 0 0 0 0
24 50 1 0 0 0 0
25 49 1 0 0 0 0
26 30 1 0 0 0 0
26 32 2 0 0 0 0
26 33 1 0 0 0 0
27 31 2 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 35 2 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
33 36 2 0 0 0 0
33 56 1 0 0 0 0
34 37 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 59 1 0 0 0 0
36 60 1 0 0 0 0
37 39 2 0 0 0 0
37 62 1 0 0 0 0
38 39 1 0 0 0 0
39 63 1 0 0 0 0
40 64 1 0 0 0 0
40 65 1 0 0 0 0
40 66 1 0 0 0 0
41 67 1 0 0 0 0
41 68 1 0 0 0 0
41 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]phenyl]-3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]benzamide
4.2 InChl
InChI=1S/C31H28ClN7O2/c1-39(2)15-7-14-28(40)35-21-9-5-8-20(16-21)30(41)36-22-10-6-11-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-13-4-3-12-24(25)27/h3-14,16-19,33H,15H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)/b14-7+
4.3 InChlKey
FONRCZUZCHXWBD-VGOFMYFVSA-N
4.4 Canonical SMILES
CN(C)CC=CC(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
4.5 lsomeric SMILES
CN(C)C/C=C/C(=O)NC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
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
