3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 1 0 0 0 0 0999 V2000
4.4245 -0.1232 0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8093 -1.3784 1.8654 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6679 4.7121 0.4202 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3150 5.0363 -1.6360 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0721 -0.9525 0.9452 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8947 -3.0403 -0.6740 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0532 -2.2024 -0.6832 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6035 -0.1995 0.5153 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9218 0.9377 1.7238 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2419 -1.3552 -0.6941 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1791 -0.9719 0.0640 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2040 -1.7877 0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6192 0.4566 -0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4354 -1.7286 -1.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5512 -0.8687 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 -1.8996 0.5312 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 0.8866 -1.4032 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3955 1.2143 0.9905 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8704 2.1750 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8895 2.5027 0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6173 -2.9294 -0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6270 2.9830 -0.4651 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9700 -3.0928 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3489 -1.0650 0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7782 -2.1130 -0.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7276 0.0506 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0998 4.3264 -0.6446 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3138 -0.1446 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -4.2043 -0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9016 -1.2445 -0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2464 6.0204 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1856 -1.3519 1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5956 -2.7994 1.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1500 -1.1790 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5087 -1.8124 -1.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5442 0.3062 -2.3003 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6078 0.8644 1.9948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6682 2.5335 -2.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7235 3.1144 1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0514 -3.7102 -0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6581 0.5740 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3184 0.6588 -0.0890 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2194 -0.9191 0.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7867 -5.1902 -0.8455 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6404 1.5992 1.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1313 0.8064 2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9154 -0.6591 -0.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5122 -2.1291 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9176 6.0968 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4594 6.7782 0.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 6.1787 1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 26 1 0 0 0 0
2 15 2 0 0 0 0
3 27 1 0 0 0 0
3 31 1 0 0 0 0
4 27 2 0 0 0 0
5 16 1 0 0 0 0
5 24 2 0 0 0 0
6 21 1 0 0 0 0
6 25 2 0 0 0 0
7 25 1 0 0 0 0
7 30 2 0 0 0 0
8 28 2 0 0 0 0
8 30 1 0 0 0 0
9 28 1 0 0 0 0
9 45 1 0 0 0 0
9 46 1 0 0 0 0
10 30 1 0 0 0 0
10 47 1 0 0 0 0
10 48 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 23 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 22 2 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 40 1 0 0 0 0
22 27 1 0 0 0 0
23 29 3 0 0 0 0
24 25 1 0 0 0 0
24 28 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
29 44 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl]benzoate
4.2 InChl
InChI=1S/C21H20N6O4/c1-4-9-21(19(29)31-3,13-7-5-12(6-8-13)18(28)30-2)10-14-11-24-17-15(25-14)16(22)26-20(23)27-17/h1,5-8,11H,9-10H2,2-3H3,(H4,22,23,24,26,27)
4.3 InChlKey
DDPOXTVFAFZLJO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C(CC#C)(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)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
