3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
-3.6019 3.9436 -1.3965 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6146 1.8995 -1.3588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2316 -2.8054 -0.3824 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.7692 -0.9185 -0.2198 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 -2.6140 -0.0864 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -4.2368 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 -1.9157 -0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2928 -5.0240 -0.8194 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0340 -4.5937 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 -2.2641 -0.2581 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 -1.6337 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1713 -3.0960 -0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9807 -0.7352 1.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7878 0.6563 0.6686 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6572 1.4566 1.3244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4871 -0.4442 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5715 -1.2793 -0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4946 2.8466 0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5846 0.9965 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9345 -0.8152 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5390 1.6679 1.1442 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 1.7166 -1.2642 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5009 -0.6151 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6848 -0.5677 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1846 2.8100 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 3.0591 1.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8178 3.1077 -1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8174 -0.1672 1.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0012 -0.1198 -0.9753 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7723 3.7790 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5675 0.0804 0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 5.2663 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9748 0.5595 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3793 -4.5529 -0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4916 -4.4581 0.8891 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1823 -0.9941 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2331 -2.3844 -0.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2789 -4.8422 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4430 -6.0990 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 -5.0426 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1018 -4.9508 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8980 -1.2062 1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9693 -2.5823 1.6556 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2323 -0.6312 2.3429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8387 -1.2208 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7258 1.2119 0.7971 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6423 0.5689 -0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8535 1.5622 2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7069 0.9235 1.2203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4228 3.4107 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6837 3.3866 1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4281 1.1215 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7591 1.2085 -2.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9298 -0.8042 2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2584 -0.7195 -2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5931 3.5708 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9234 3.6577 -2.1603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2479 -0.0166 2.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5760 0.0680 -1.8783 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1248 5.7113 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3479 5.6069 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4817 5.6425 -0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1139 1.1600 1.3058 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2481 1.1941 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6601 -0.2932 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3937 3.9313 -2.3551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 66 1 0 0 0 0
2 25 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 10 1 0 0 0 0
4 16 2 0 0 0 0
5 12 1 0 0 0 0
5 17 2 0 0 0 0
6 8 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 11 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 9 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 12 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
18 25 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 26 1 0 0 0 0
21 52 1 0 0 0 0
22 27 2 0 0 0 0
22 53 1 0 0 0 0
23 28 1 0 0 0 0
23 54 1 0 0 0 0
24 29 2 0 0 0 0
24 55 1 0 0 0 0
26 30 2 0 0 0 0
26 56 1 0 0 0 0
27 30 1 0 0 0 0
27 57 1 0 0 0 0
28 31 2 0 0 0 0
28 58 1 0 0 0 0
29 31 1 0 0 0 0
29 59 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[2,3-bis(4-methylphenyl)-7,8-dihydro-6H-pyrido[2,3-b]pyrazin-5-yl]heptanoic acid
4.2 InChl
InChI=1S/C28H33N3O2/c1-20-10-14-22(15-11-20)26-27(23-16-12-21(2)13-17-23)30-28-24(29-26)8-7-19-31(28)18-6-4-3-5-9-25(32)33/h10-17H,3-9,18-19H2,1-2H3,(H,32,33)
4.3 InChlKey
AYBWWXMNUCPFMW-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=NC3=C(N=C2C4=CC=C(C=C4)C)N(CCC3)CCCCCCC(=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
