3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 1 0 0 0 0 0999 V2000
5.9985 3.0491 -0.4604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6044 0.5324 2.3404 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3144 2.2460 -1.8048 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0905 -1.9116 -0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0663 -1.1961 1.1924 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3910 0.5536 0.1588 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9454 -2.9546 -0.4512 N 0 0 3 0 0 0 0 0 0 0 0 0
-4.3364 -0.8064 0.7967 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1133 -0.4800 -1.8392 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1813 1.5009 -1.2947 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1786 2.3246 0.9575 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0705 1.1002 2.6471 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.2659 3.5084 -0.7451 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5781 1.3313 0.4143 C 0 0 1 0 0 0 0 0 0 0 0 0
5.7581 0.4293 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3422 -0.4166 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 -2.1681 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1936 -2.8992 0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3316 -0.6125 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 0.2151 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9282 2.2548 -0.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9555 -1.3241 1.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3532 -2.2344 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1331 -0.5463 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4416 -1.4565 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 -1.7061 -0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8403 -3.8346 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5654 -1.2081 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3879 -1.5443 -1.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0616 0.2571 0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4607 0.4348 -0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4551 1.2399 1.2884 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4118 3.9303 -1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5045 2.3915 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3505 1.9889 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4574 -0.2352 1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5608 1.0598 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5862 -1.1248 -0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6397 0.2296 -1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2140 0.2909 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0463 -2.9278 1.3702 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7969 -3.7942 0.0794 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8510 -1.2300 1.6557 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4909 -2.8801 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 0.1074 2.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3657 -1.5616 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7760 -4.3748 -1.7822 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0684 -4.5964 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6199 -3.2717 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1486 -2.2527 -2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2704 4.5050 -1.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6046 4.6247 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7161 3.3547 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8956 -2.4056 -0.6949 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9183 0.1666 3.0085 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3736 1.8228 3.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5352 3.5998 -1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5327 4.2036 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 33 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 28 1 0 0 0 0
4 54 1 0 0 0 0
5 28 2 0 0 0 0
6 14 1 0 0 0 0
6 20 1 0 0 0 0
6 40 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 27 1 0 0 0 0
8 26 1 0 0 0 0
8 30 2 0 0 0 0
9 29 1 0 0 0 0
9 31 2 0 0 0 0
10 31 1 0 0 0 0
10 34 2 0 0 0 0
11 32 2 0 0 0 0
11 34 1 0 0 0 0
12 32 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 34 1 0 0 0 0
13 57 1 0 0 0 0
13 58 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 28 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 26 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
19 25 1 0 0 0 0
22 24 1 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 29 2 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
29 50 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
33 51 1 0 0 0 0
33 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-methoxy-5-oxopentanoic acid
4.2 InChl
InChI=1S/C21H24N8O5/c1-29(10-12-9-24-18-16(25-12)17(22)27-21(23)28-18)13-5-3-11(4-6-13)19(32)26-14(20(33)34-2)7-8-15(30)31/h3-6,9,14H,7-8,10H2,1-2H3,(H,26,32)(H,30,31)(H4,22,23,24,27,28)/t14-/m0/s1
4.3 InChlKey
JYFDQHNTJJOKAS-AWEZNQCLSA-N
4.4 Canonical SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)OC
4.5 lsomeric SMILES
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)OC
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
