3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 1 0 0 0 0 0999 V2000
-2.8336 -2.0267 -1.6365 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4821 -0.5546 2.2907 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0410 2.2420 -0.0901 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1233 -2.0405 -0.1471 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4202 -1.8393 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3716 -0.5431 0.1784 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 0.2701 0.2680 N 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 1.8500 0.3308 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9537 -0.2404 -0.0531 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0752 -0.9465 0.9839 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5595 -0.6407 -1.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0642 0.2226 1.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9950 -1.6322 -0.4277 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6150 -0.6240 0.7938 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2192 -2.2795 -1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8945 1.3411 0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1793 0.6997 0.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3008 -1.6500 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.9976 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6521 -1.3523 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0877 -0.0284 0.4431 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7744 3.3101 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8140 4.2317 -1.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4949 -0.6194 0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8311 0.0091 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8205 -0.6071 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1304 1.2259 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0614 0.0038 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2610 1.2210 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8498 0.8475 0.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2331 -2.0306 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1280 -0.0672 -2.2137 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5014 -0.4679 -1.6843 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3519 0.6696 1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7170 -0.4497 1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3501 -3.3638 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6824 -1.9582 -2.5097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4216 1.8759 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6356 0.9314 -0.0933 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1900 0.3567 2.4584 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8718 1.5161 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0253 -2.6856 0.5120 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4974 2.0338 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2979 -2.2008 0.2087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5067 2.9118 -1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3035 3.8671 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6473 1.2645 0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3464 5.0670 -1.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2669 3.6868 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0671 4.6301 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6422 -1.5600 -1.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4327 1.7603 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8473 -0.4574 -1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2112 1.7387 -0.4936 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 10 1 0 0 0 0
2 40 1 0 0 0 0
3 16 1 0 0 0 0
3 22 1 0 0 0 0
4 13 2 0 0 0 0
5 24 2 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 21 1 0 0 0 0
7 24 1 0 0 0 0
7 47 1 0 0 0 0
8 27 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 16 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 21 2 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
22 23 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
25 26 1 0 0 0 0
25 27 2 0 0 0 0
26 28 2 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 29 1 0 0 0 0
28 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-[(R)-[(3R)-4-(2-ethoxyethyl)-5-oxomorpholin-3-yl]-hydroxymethyl]phenyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C21H25N3O5/c1-2-28-11-10-24-18(13-29-14-19(24)25)20(26)15-5-7-17(8-6-15)23-21(27)16-4-3-9-22-12-16/h3-9,12,18,20,26H,2,10-11,13-14H2,1H3,(H,23,27)/t18-,20-/m1/s1
4.3 InChlKey
RWARWEBRKUBEMI-UYAOXDASSA-N
4.4 Canonical SMILES
CCOCCN1[C@H](COCC1=O)[C@@H](C2=CC=C(C=C2)NC(=O)C3=CN=CC=C3)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
