3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 1 0 0 0 0 0999 V2000
-1.1345 2.2725 1.8112 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1736 4.4259 -0.9857 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4880 1.5744 -1.2165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9002 1.3582 -1.2900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4793 -0.1161 2.2406 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 0.5516 -0.1538 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7333 -0.1782 0.1239 N 0 0 0 0 0 0 0 0 0 0 0 0
6.1829 -0.6769 0.8061 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3391 -1.5371 0.4990 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1983 2.7824 0.4776 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0343 3.7585 0.2670 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1446 1.6143 -0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3318 3.0550 0.3409 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3374 1.6953 -0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 1.0421 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9090 -1.0061 0.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5845 -2.4942 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6307 1.0420 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 -3.0646 -0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 -2.9376 -2.2276 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2935 -4.5351 -0.4643 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3679 0.5138 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8545 -0.5353 1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1736 -0.6336 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5718 -1.8424 0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5483 -0.5332 0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3521 -2.8987 0.7057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7188 -2.6969 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 3.3011 0.3675 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0628 4.5329 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 1.9895 -1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0956 3.6856 -0.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6120 2.9287 1.3944 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3170 0.0775 -1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3915 -0.8361 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5173 -3.0721 0.1845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1863 -2.6521 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7047 -0.1344 0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6271 -2.5202 -0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9789 -0.4849 0.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2003 3.0300 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5551 5.0653 -1.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0481 -3.4073 -2.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3686 -3.4204 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1474 -1.8892 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9036 -4.6433 0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5472 -4.9475 -1.1518 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 -5.1417 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4788 -1.0462 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9181 -0.4128 1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5043 -2.0082 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0804 0.3828 -0.1793 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9059 -3.8522 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3717 -3.4898 1.1618 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 41 1 0 0 0 0
2 11 1 0 0 0 0
2 42 1 0 0 0 0
3 18 2 0 0 0 0
4 22 2 0 0 0 0
5 23 2 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
6 38 1 0 0 0 0
7 16 1 0 0 0 0
7 18 1 0 0 0 0
7 40 1 0 0 0 0
8 23 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
9 26 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
11 13 1 0 0 0 0
11 30 1 0 0 0 0
12 15 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 23 1 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 39 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
22 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
25 27 2 0 0 0 0
25 51 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(1R,5R,6R)-3-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoyl]-5,6-dihydroxycyclohex-2-en-1-yl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C19H26N4O5/c1-10(2)6-14(17(20)26)23-19(28)12-7-13(16(25)15(24)8-12)22-18(27)11-4-3-5-21-9-11/h3-5,7,9-10,13-16,24-25H,6,8H2,1-2H3,(H2,20,26)(H,22,27)(H,23,28)/t13-,14-,15-,16-/m1/s1
4.3 InChlKey
MQKYHLKSGXLUTN-KLHDSHLOSA-N
4.4 Canonical SMILES
CC(C)C[C@H](C(=O)N)NC(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)NC(=O)C2=CN=CC=C2
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
