3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
71 75 0 0 0 0 0 0 0999 V2000
-5.9569 4.0869 -0.1995 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.5491 0.7083 0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1830 -0.7542 -0.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6481 1.0638 0.3115 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1838 3.1284 2.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0993 -1.5781 -0.1765 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7260 0.2914 0.1282 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 -1.7175 -0.3942 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1389 -2.9661 0.1092 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9633 0.2900 -0.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3122 0.3460 0.1271 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7753 -0.0919 0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3785 -0.8517 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4261 2.7058 -0.0227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5889 2.2646 0.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5606 3.2437 0.9324 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4100 2.5380 2.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9083 -0.4563 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7813 1.6391 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0258 2.6992 -1.3736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3097 3.7773 0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0
11.9375 0.6583 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8452 1.7519 -0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7772 3.2297 -1.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6852 -1.6240 -0.2107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 3.7599 -0.7439 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8770 2.3728 -0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8353 -0.3102 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8978 -1.7152 -0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0310 -2.8451 -0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9458 -0.4485 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8350 -2.6712 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5139 -3.2928 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6373 -2.8907 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5521 -0.4942 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4811 -2.3493 -0.1402 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9500 1.6377 -0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -1.7616 -0.3085 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2216 -3.9365 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9003 -4.5581 0.6479 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2543 -4.8799 0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1207 1.0529 -0.6884 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0719 0.8710 1.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0269 -0.6670 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8946 -0.7787 0.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5862 -1.3559 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5474 -1.5728 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0409 2.3678 2.8675 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7920 3.4354 3.0340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6712 2.2885 -2.1449 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 4.1897 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0
12.4614 -0.0578 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5855 1.5300 1.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8028 0.2033 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3071 1.1037 -1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9031 2.1348 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
11.4924 2.6261 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5618 -2.4790 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4628 3.2264 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0318 4.1658 -1.0337 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5961 -3.7670 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 0.5328 0.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1759 -3.8590 -0.5752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 0.4323 -0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7193 -2.1133 -0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2155 -1.3876 -0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8625 2.1146 -1.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5281 -3.7112 0.4321 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2733 -4.1994 0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1572 -5.3029 0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 -5.8650 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 18 2 0 0 0 0
3 38 2 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
5 49 1 0 0 0 0
6 18 1 0 0 0 0
6 25 1 0 0 0 0
6 58 1 0 0 0 0
7 19 2 0 0 0 0
7 28 1 0 0 0 0
8 28 1 0 0 0 0
8 32 1 0 0 0 0
8 65 1 0 0 0 0
9 33 1 0 0 0 0
9 38 1 0 0 0 0
9 68 1 0 0 0 0
10 28 2 0 0 0 0
10 37 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 20 2 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 21 2 0 0 0 0
17 48 1 0 0 0 0
19 27 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 26 2 0 0 0 0
24 59 1 0 0 0 0
25 30 2 0 0 0 0
25 31 1 0 0 0 0
26 60 1 0 0 0 0
27 37 2 0 0 0 0
29 34 2 0 0 0 0
29 35 1 0 0 0 0
29 38 1 0 0 0 0
30 34 1 0 0 0 0
30 61 1 0 0 0 0
31 35 2 0 0 0 0
31 62 1 0 0 0 0
32 36 2 0 0 0 0
32 39 1 0 0 0 0
33 36 1 0 0 0 0
33 40 2 0 0 0 0
34 63 1 0 0 0 0
35 64 1 0 0 0 0
36 66 1 0 0 0 0
37 67 1 0 0 0 0
39 41 2 0 0 0 0
39 69 1 0 0 0 0
40 41 1 0 0 0 0
40 70 1 0 0 0 0
41 71 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]-4-[4-(dimethylamino)butanoylamino]benzamide
4.2 InChl
InChI=1S/C31H30ClN7O2/c1-39(2)16-6-11-28(40)35-21-14-12-20(13-15-21)30(41)36-22-7-5-8-23(17-22)37-31-34-19-26(32)29(38-31)25-18-33-27-10-4-3-9-24(25)27/h3-5,7-10,12-15,17-19,33H,6,11,16H2,1-2H3,(H,35,40)(H,36,41)(H,34,37,38)
4.3 InChlKey
TUERFPPIPKZNKE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCC(=O)NC1=CC=C(C=C1)C(=O)NC2=CC=CC(=C2)NC3=NC=C(C(=N3)C4=CNC5=CC=CC=C54)Cl
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
