3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
4.6159 -0.3510 0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8140 -1.5699 1.9221 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4810 4.8700 -1.7674 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4237 5.2927 0.4653 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9922 -0.6859 0.9619 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9754 -2.6448 -0.7275 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0522 -1.6209 -0.7301 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4391 0.3861 0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6785 1.3353 1.7812 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1582 -0.5852 -0.7346 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2585 -0.9641 0.1103 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2016 -1.7184 0.9989 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8183 0.5098 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4712 -1.6994 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6205 -1.0040 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2368 -1.6900 0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 1.2492 1.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6357 0.9969 -1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2393 2.5793 0.9527 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2394 2.3270 -1.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6980 -2.6584 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8916 -3.1071 -1.1135 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0411 3.1181 -0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2691 -0.6738 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7789 -1.6555 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1539 0.3166 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6276 4.5048 -0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2355 -4.2525 -1.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8184 -0.6051 -0.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5009 -2.7658 1.1423 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2091 -1.3151 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2397 -1.1907 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5498 -1.6891 -1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7981 0.8531 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 0.4322 -2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0924 3.1797 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0960 2.7069 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0955 -3.4840 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4660 -0.3963 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5401 -5.2685 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3396 2.0490 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9096 1.1170 2.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2025 5.8066 -1.8548 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4886 -1.3151 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7718 0.1579 -0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 39 1 0 0 0 0
2 15 2 0 0 0 0
3 27 1 0 0 0 0
3 43 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 29 2 0 0 0 0
8 26 2 0 0 0 0
8 29 1 0 0 0 0
9 26 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 29 1 0 0 0 0
10 44 1 0 0 0 0
10 45 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 30 1 0 0 0 0
12 31 1 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 22 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
16 21 2 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 23 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 28 3 0 0 0 0
23 27 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
28 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-carboxy-1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoic acid
4.2 InChl
InChI=1S/C19H16N6O4/c1-2-7-19(17(28)29,11-5-3-10(4-6-11)16(26)27)8-12-9-22-15-13(23-12)14(20)24-18(21)25-15/h1,3-6,9H,7-8H2,(H,26,27)(H,28,29)(H4,20,21,22,24,25)
4.3 InChlKey
ILBWWYWWFMIPHY-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)(C3=CC=C(C=C3)C(=O)O)C(=O)O
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
