3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 1 0 0 0 0 0999 V2000
2.1662 -3.8649 0.1313 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0713 1.3184 -2.0644 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8977 0.4325 -1.1145 N 0 0 3 0 0 0 0 0 0 0 0 0
5.7603 1.4071 1.9468 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4531 -3.0529 -0.4868 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2598 1.2790 -1.7470 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2667 1.7429 0.4891 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1893 -1.5510 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5995 -3.9232 -0.1113 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3123 1.2893 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7936 -0.4354 -0.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3109 0.5492 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -0.0139 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0100 -1.7303 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6417 -2.1823 -0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6217 0.4801 -2.3677 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 -2.6037 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4252 -0.8875 -1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1889 1.0986 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9156 -0.0181 0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0595 2.1905 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0433 0.9401 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7588 1.4537 3.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4961 -1.3758 0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1895 0.4096 0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8145 -2.8315 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8699 1.2857 1.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6754 3.4653 1.4076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4037 -2.4101 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4718 2.5554 1.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3624 3.6270 1.8586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0321 1.8502 -2.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8938 -3.6753 0.1780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1209 -4.0556 1.5437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1960 3.2596 -2.5628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8644 3.9774 -2.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7648 2.2089 -0.4163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4308 1.6078 0.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9006 -0.3929 1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1639 0.2718 0.2229 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0155 -2.0708 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5052 1.1243 -2.3035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9831 0.8680 -3.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9658 -0.5199 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5740 -0.6243 -1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2064 -4.0380 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0900 1.8609 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3917 1.5990 3.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8143 0.9648 1.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9803 -0.0810 2.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1031 2.1010 3.8288 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5532 0.4623 3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8147 1.8849 2.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0555 -0.0970 -0.2164 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0897 2.3171 0.3687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1582 0.4662 1.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3680 4.3002 1.3937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4506 -2.2786 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4557 2.7054 2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0319 4.6046 2.2000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5303 -4.5514 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3067 -5.1126 1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1362 -3.7888 1.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8970 -3.4602 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1878 3.6979 -2.5839 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7338 5.0017 -3.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8731 3.5795 -2.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 34 1 0 0 0 0
2 32 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 16 1 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 15 1 0 0 0 0
5 26 1 0 0 0 0
5 46 1 0 0 0 0
6 13 1 0 0 0 0
6 32 1 0 0 0 0
6 47 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
7 55 1 0 0 0 0
8 24 2 0 0 0 0
8 26 1 0 0 0 0
9 26 2 0 0 0 0
9 33 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 18 2 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 27 2 0 0 0 0
20 24 1 0 0 0 0
20 25 2 0 0 0 0
21 28 2 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
24 29 1 0 0 0 0
25 54 1 0 0 0 0
27 30 1 0 0 0 0
27 56 1 0 0 0 0
28 31 1 0 0 0 0
28 57 1 0 0 0 0
29 33 2 0 0 0 0
29 58 1 0 0 0 0
30 31 2 0 0 0 0
30 59 1 0 0 0 0
31 60 1 0 0 0 0
32 35 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 36 2 0 0 0 0
35 65 1 0 0 0 0
36 66 1 0 0 0 0
36 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]prop-2-enamide
4.2 InChl
InChI=1S/C27H31N7O2/c1-6-26(35)30-22-15-23(25(36-5)16-24(22)34(4)14-13-33(2)3)32-27-28-12-11-21(31-27)19-17-29-20-10-8-7-9-18(19)20/h6-12,15-17,29H,1,13-14H2,2-5H3,(H,30,35)(H,28,31,32)
4.3 InChlKey
IQNVEOMHJHBNHC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCN(C)C1=CC(=C(C=C1NC(=O)C=C)NC2=NC=CC(=N2)C3=CNC4=CC=CC=C43)OC
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
