3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 83 0 1 0 0 0 0 0999 V2000
5.4356 -2.1893 0.1604 S 0 0 0 0 0 0 0 0 0 0 0 0
7.1891 2.0056 0.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7619 -3.4546 0.7902 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 -1.6540 -0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7215 -0.0527 1.6270 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0116 -2.6381 -2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 1.7514 -0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2967 0.0320 0.5831 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6253 -1.1661 2.1208 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9003 2.9943 -1.1124 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1757 1.0208 1.7367 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 2.6281 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2235 -1.0010 1.3541 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8167 1.2499 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3339 2.2834 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7677 0.1368 -1.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9627 2.8424 -0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3962 0.7052 -1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1888 0.7011 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3569 2.0485 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2371 0.9020 -1.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6317 -0.2993 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5096 -0.4762 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0632 1.3587 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9724 -0.8749 0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4765 0.3878 -1.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0591 -1.1463 1.9723 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8265 -1.9109 2.4389 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3968 1.6935 0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4257 0.3211 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2092 3.2305 -0.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5619 1.2932 1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4146 0.4300 1.0136 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8445 4.2717 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8841 0.7315 1.2003 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8079 -2.3211 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9000 -3.2318 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4322 -1.5171 -1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6166 -3.3383 -0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1487 -1.6237 -2.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2408 -2.5342 -1.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8889 -3.5897 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8836 1.7611 -1.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2708 1.8232 1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0542 3.1068 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -0.4221 -0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0785 -0.5852 -1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0380 3.4465 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6227 3.5041 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 -0.1094 -1.4322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4156 1.1202 -2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1147 1.4398 -2.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1180 -1.8092 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7750 -0.1847 0.1862 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3226 0.5257 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1263 -0.1939 2.5145 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9685 -1.7136 2.1987 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8748 -2.0758 3.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7847 -2.8957 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7930 -1.2878 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6675 0.3613 1.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7113 0.4515 2.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7254 -0.6785 1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8470 0.1070 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7860 2.3600 1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8088 1.0641 2.9821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1516 0.6010 -0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4557 4.2176 -2.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9298 4.1367 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 5.2650 -1.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3332 -1.2575 2.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1716 -3.8619 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1198 -0.7962 -2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1423 2.2021 0.9599 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9612 -4.0640 -0.0417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8602 -0.9922 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5120 -4.6120 -1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1012 -3.3361 -0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8399 -3.5381 -2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 13 1 0 0 0 0
1 36 1 0 0 0 0
2 35 1 0 0 0 0
2 74 1 0 0 0 0
5 35 2 0 0 0 0
6 41 1 0 0 0 0
6 42 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
8 19 2 0 0 0 0
8 23 1 0 0 0 0
9 23 1 0 0 0 0
9 28 1 0 0 0 0
9 60 1 0 0 0 0
10 20 2 0 0 0 0
10 31 1 0 0 0 0
11 29 1 0 0 0 0
11 32 1 0 0 0 0
11 64 1 0 0 0 0
12 29 1 0 0 0 0
12 31 2 0 0 0 0
13 33 1 0 0 0 0
13 71 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
14 43 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 18 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 1 0 0 0 0
20 24 1 0 0 0 0
21 26 2 0 0 0 0
21 52 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
24 29 2 0 0 0 0
24 30 1 0 0 0 0
25 27 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 1 0 0 0 0
27 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 34 1 0 0 0 0
32 33 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 35 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
34 70 1 0 0 0 0
36 37 2 0 0 0 0
36 38 1 0 0 0 0
37 39 1 0 0 0 0
37 72 1 0 0 0 0
38 40 2 0 0 0 0
38 73 1 0 0 0 0
39 41 2 0 0 0 0
39 75 1 0 0 0 0
40 41 1 0 0 0 0
40 76 1 0 0 0 0
42 77 1 0 0 0 0
42 78 1 0 0 0 0
42 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-3-[[2,5-dimethyl-6-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)piperidin-1-yl]pyrimidin-4-yl]amino]-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
4.2 InChl
InChI=1S/C29H37N7O5S/c1-18-26(31-17-25(29(37)38)35-42(39,40)23-9-7-22(41-3)8-10-23)32-19(2)33-28(18)36-15-12-20(13-16-36)24-11-6-21-5-4-14-30-27(21)34-24/h6-11,20,25,35H,4-5,12-17H2,1-3H3,(H,30,34)(H,37,38)(H,31,32,33)/t25-/m0/s1
4.3 InChlKey
CXHCNOMGODVIKB-VWLOTQADSA-N
4.4 Canonical SMILES
CC1=C(N=C(N=C1N2CCC(CC2)C3=NC4=C(CCCN4)C=C3)C)NCC(C(=O)O)NS(=O)(=O)C5=CC=C(C=C5)OC
4.5 lsomeric SMILES
CC1=C(N=C(N=C1N2CCC(CC2)C3=NC4=C(CCCN4)C=C3)C)NC[C@@H](C(=O)O)NS(=O)(=O)C5=CC=C(C=C5)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
