3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 66 0 0 0 0 0 0 0999 V2000
-0.0715 4.9436 2.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2852 3.5633 0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6920 -1.3961 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 0.3282 -0.6631 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4282 -3.4838 0.4339 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6934 -1.5535 -0.1185 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 -1.7098 -0.3045 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9890 3.5184 -1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 4.0662 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 4.4019 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2068 2.5976 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7945 4.1161 1.2639 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2507 4.4428 2.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4923 -2.0451 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5687 -1.4401 -0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5753 -0.3940 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2534 -0.3964 -1.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9140 -1.7239 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8254 1.1606 -0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 -1.9265 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1598 -3.1134 1.3173 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5339 0.5063 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1033 -2.9940 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8682 0.5485 -2.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8419 -3.5773 1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2057 -0.7320 2.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1282 1.4326 -2.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 1.4552 -2.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9199 -1.0462 -0.3465 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6681 -2.8687 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7963 -3.6600 0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9921 -3.0203 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2922 4.5183 -1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3308 3.1124 -1.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0661 5.0710 -0.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6499 3.4098 -0.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0110 4.0098 1.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1169 5.4237 0.6667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7158 2.6007 -2.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9452 2.9794 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7936 4.5470 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9152 3.1144 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 3.4522 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 5.1146 3.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8471 -2.7400 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 -1.7294 0.2791 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 1.1373 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1393 0.7749 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 -1.4786 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8815 -3.5750 1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5598 0.4962 -0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8474 0.5803 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5653 -4.4056 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 0.2873 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1280 -1.0105 2.6455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3928 -0.7191 2.8603 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9074 0.7100 -0.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8488 2.1454 -2.4669 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5214 2.1852 -3.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5190 -4.3711 0.9234 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7647 -4.7155 0.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9323 -3.5602 0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 19 1 0 0 0 0
4 29 1 0 0 0 0
4 57 1 0 0 0 0
5 23 1 0 0 0 0
5 30 1 0 0 0 0
5 60 1 0 0 0 0
6 29 1 0 0 0 0
6 30 2 0 0 0 0
7 29 2 0 0 0 0
7 32 1 0 0 0 0
8 11 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 19 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 15 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 22 2 0 0 0 0
17 24 2 0 0 0 0
18 26 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 25 2 0 0 0 0
21 50 1 0 0 0 0
22 27 1 0 0 0 0
22 51 1 0 0 0 0
23 25 1 0 0 0 0
24 28 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 28 2 0 0 0 0
27 58 1 0 0 0 0
28 59 1 0 0 0 0
30 31 1 0 0 0 0
31 32 2 0 0 0 0
31 61 1 0 0 0 0
32 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-N-(9-ethylcarbazol-3-yl)-2-N-(3-morpholin-4-ylpropyl)pyrimidine-2,4-diamine
4.2 InChl
InChI=1S/C25H30N6O/c1-2-31-22-7-4-3-6-20(22)21-18-19(8-9-23(21)31)28-24-10-12-27-25(29-24)26-11-5-13-30-14-16-32-17-15-30/h3-4,6-10,12,18H,2,5,11,13-17H2,1H3,(H2,26,27,28,29)
4.3 InChlKey
AFTZZRFCMOAFCR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN1C2=C(C=C(C=C2)NC3=NC(=NC=C3)NCCCN4CCOCC4)C5=CC=CC=C51
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
