3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-1.7457 2.9597 -2.0584 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7195 1.2143 2.8889 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7721 0.6472 1.2857 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9835 -0.8163 -0.7065 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3088 -2.4624 0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1721 2.5233 -0.3887 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1769 1.6321 1.1805 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1675 1.3121 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2121 1.5818 0.6770 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6283 2.4240 0.4851 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5033 1.9827 1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1240 3.5388 -0.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8861 3.1225 -1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4530 1.5932 -0.2367 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4489 2.4604 -0.9706 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9126 1.4933 1.7062 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4838 0.1757 -0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2013 0.5111 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7718 -0.5283 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5867 -0.5749 -0.7902 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8638 -1.2576 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8474 -0.4372 -1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8515 -1.8664 -0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 -1.9099 1.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0405 -1.0893 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1451 -1.8256 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4143 -2.8005 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6282 -2.0918 -1.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7354 -3.9928 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9493 -3.2843 -0.8775 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5030 -4.2347 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 0.5965 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4422 2.8260 1.1015 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 2.8166 2.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8359 1.1510 2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9090 3.8506 -1.1231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8766 4.4140 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4809 3.9939 -1.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 2.3878 -1.9756 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 2.0807 -0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9630 1.5640 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7265 1.0701 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6387 -0.4229 -0.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3695 0.1916 -1.8821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3868 -0.2424 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0221 -1.3309 1.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7769 0.1355 -2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1250 -2.4805 1.9577 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8850 -1.0196 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4378 -0.0071 -0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3650 -2.6304 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1877 -1.3576 -1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 -4.7315 1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 -3.4721 -1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9737 -5.1624 0.1770 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2033 -2.9221 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 18 2 0 0 0 0
4 20 1 0 0 0 0
4 50 1 0 0 0 0
5 26 1 0 0 0 0
5 56 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 41 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 42 1 0 0 0 0
9 11 1 0 0 0 0
9 16 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 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
14 17 1 0 0 0 0
14 40 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
22 25 2 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
27 29 1 0 0 0 0
27 51 1 0 0 0 0
28 30 2 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 31 1 0 0 0 0
30 54 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-N-[(3R,8S,9aS)-3-[(4-hydroxyphenyl)methyl]-1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl]-2-hydroxy-2-phenylacetamide
4.2 InChl
InChI=1S/C23H25N3O5/c27-17-8-6-14(7-9-17)12-18-23(31)26-11-10-16(13-19(26)21(29)25-18)24-22(30)20(28)15-4-2-1-3-5-15/h1-9,16,18-20,27-28H,10-13H2,(H,24,30)(H,25,29)/t16-,18+,19-,20-/m0/s1
4.3 InChlKey
NDPXQPSFYTUDFQ-RNQOJCNYSA-N
4.4 Canonical SMILES
C1CN2[C@@H](C[C@H]1NC(=O)[C@H](C3=CC=CC=C3)O)C(=O)N[C@@H](C2=O)CC4=CC=C(C=C4)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
