3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 65 0 0 0 0 0 0 0999 V2000
1.5553 -0.9132 0.2701 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 4.7761 -0.1481 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3327 -5.0627 -0.0196 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0232 -0.9320 -0.1725 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.8293 0.5838 -1.3738 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5607 1.2143 0.0395 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1814 0.3619 -0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1900 1.2500 -0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7257 -0.5166 0.8254 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7256 3.5464 -0.2832 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 3.2616 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1720 2.2951 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7776 2.6006 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9471 0.9404 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6551 0.3038 0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5653 2.4322 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7966 0.7703 0.2410 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4720 -1.0023 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8455 1.4103 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0605 -0.2993 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3314 3.6436 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4218 -0.0889 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1580 0.9806 -0.2242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3730 -0.7289 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8704 0.0856 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1562 -0.6557 0.5449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2715 -1.5413 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9620 -1.8279 -1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3914 -0.0805 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5607 -2.9057 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2513 -3.1923 -1.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6714 -0.8249 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0506 -3.7312 -0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8761 -0.3045 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7784 -5.8485 -1.0739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 3.5562 1.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2685 4.1679 -0.5152 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0544 3.2511 -0.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8164 2.5336 -1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6851 2.2237 -1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2859 -0.7916 1.6752 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 1.5036 -0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5662 -1.5558 1.9708 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9662 1.1342 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7497 0.0556 -0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0513 -1.7162 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3055 -0.6185 1.6315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 -1.2906 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6737 -0.9133 1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3486 -1.4239 -1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4974 0.9812 0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2397 -0.1263 -1.2455 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5639 -1.8889 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8608 -0.7193 1.2847 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1831 -3.3202 1.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8252 -3.7751 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2014 2.6501 -0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3042 4.3784 -0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6836 -5.8491 -1.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1033 -6.8815 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1657 -5.5409 -2.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7991 -0.5871 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 21 2 0 0 0 0
3 33 1 0 0 0 0
3 35 1 0 0 0 0
4 34 1 0 0 0 0
4 62 1 0 0 0 0
5 34 2 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 16 2 0 0 0 0
9 22 1 0 0 0 0
9 25 1 0 0 0 0
9 48 1 0 0 0 0
10 21 1 0 0 0 0
10 57 1 0 0 0 0
10 58 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
16 21 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 27 2 0 0 0 0
18 28 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 2 0 0 0 0
20 41 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 32 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 33 2 0 0 0 0
30 55 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
32 54 1 0 0 0 0
35 59 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[4-[3-carbamoyl-1-(4-methoxyphenyl)-7-oxo-4,5-dihydropyrazolo[3,4-c]pyridin-6-yl]anilino]pentanoic acid
4.2 InChl
InChI=1S/C25H27N5O5/c1-35-19-11-9-18(10-12-19)30-23-20(22(28-30)24(26)33)13-15-29(25(23)34)17-7-5-16(6-8-17)27-14-3-2-4-21(31)32/h5-12,27H,2-4,13-15H2,1H3,(H2,26,33)(H,31,32)
4.3 InChlKey
JYXZVSMVCZWUPI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)NCCCCC(=O)O)C(=N2)C(=O)N
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
