3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 72 0 1 0 0 0 0 0999 V2000
5.4863 0.1300 -0.6767 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3030 1.0280 0.4047 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 -0.6113 0.6280 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0807 1.6866 0.2731 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0263 -2.2122 0.8442 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6363 0.0258 0.4998 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1842 2.2795 0.1516 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -3.2549 -0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7154 1.9024 0.0193 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.6551 0.6559 -0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4552 0.9855 -1.5218 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8326 -0.3095 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3768 0.0736 0.5637 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7364 1.5202 -2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1114 0.2271 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9064 0.5620 -1.9578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5596 -0.2513 2.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9614 0.6862 0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3556 -0.8672 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1991 1.2820 0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4274 -2.5796 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9788 -3.2417 1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9016 -2.8908 -0.5431 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4914 -3.2788 2.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5910 2.2362 0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7720 -3.5840 -1.8782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2343 1.0784 -0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3159 3.3514 0.5761 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 -3.9739 -1.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 1.1163 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7183 3.3517 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3787 2.1990 0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7147 0.6777 -0.4592 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8992 1.5949 0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1335 0.0869 -2.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 1.7366 -1.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0440 -0.4702 1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5930 -1.2881 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1340 -0.8528 0.0258 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5749 1.6846 -3.2294 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9829 2.4947 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4381 1.1266 0.0527 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9129 -0.5134 -0.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8212 1.0062 -2.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7214 -0.3620 -2.5193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9826 0.5988 2.5864 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6085 -0.4965 2.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2123 -1.1169 2.1871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5181 2.0169 0.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 -3.4667 1.5037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0440 -1.7997 1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8128 -3.1057 0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5553 -4.2247 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7395 -2.0240 -1.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 -3.7169 -0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7915 3.2161 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6737 -3.4692 3.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9643 -2.3363 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2313 -4.0770 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8665 -2.4853 -0.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 -2.7274 -2.5490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1909 -4.4215 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7221 0.2101 -0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 4.2412 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4168 -4.8464 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5668 -4.2256 -2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 -3.1520 -1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2699 4.2213 0.9218 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5654 0.0577 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 33 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
2 49 1 0 0 0 0
3 18 2 0 0 0 0
3 19 1 0 0 0 0
4 18 1 0 0 0 0
4 20 2 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 19 2 0 0 0 0
6 20 1 0 0 0 0
7 20 1 0 0 0 0
7 25 1 0 0 0 0
7 56 1 0 0 0 0
8 23 1 0 0 0 0
8 26 1 0 0 0 0
8 60 1 0 0 0 0
9 32 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 15 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 17 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 27 2 0 0 0 0
25 28 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 30 1 0 0 0 0
27 63 1 0 0 0 0
28 31 2 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 68 1 0 0 0 0
33 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-N-(1,3-benzoxazol-6-yl)-4-N-[(1S)-1-cyclohexylethyl]-2-N-ethyl-2-N-[2-(ethylamino)ethyl]-1,3,5-triazine-2,4,6-triamine
4.2 InChl
InChI=1S/C24H36N8O/c1-4-25-13-14-32(5-2)24-30-22(27-17(3)18-9-7-6-8-10-18)29-23(31-24)28-19-11-12-20-21(15-19)33-16-26-20/h11-12,15-18,25H,4-10,13-14H2,1-3H3,(H2,27,28,29,30,31)/t17-/m0/s1
4.3 InChlKey
DEDHMXBDEJSZFE-KRWDZBQOSA-N
4.4 Canonical SMILES
CCNCCN(CC)C1=NC(=NC(=N1)NC(C)C2CCCCC2)NC3=CC4=C(C=C3)N=CO4
4.5 lsomeric SMILES
CCNCCN(CC)C1=NC(=NC(=N1)N[C@@H](C)C2CCCCC2)NC3=CC4=C(C=C3)N=CO4
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
