3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
-2.0416 -2.3039 0.5607 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1072 -3.2430 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3625 -4.7830 0.4387 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1697 2.1395 0.3284 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4036 -1.1149 0.1169 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9078 0.2592 0.1394 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6753 0.1351 -0.7257 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3366 2.7330 0.1714 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5938 1.9783 -0.9106 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2928 -1.8558 0.6882 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0935 -1.2136 0.5497 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0826 -3.2508 0.1197 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3236 -3.5513 0.6248 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6582 -1.8588 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5197 0.2062 0.7469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3490 -0.4054 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8287 -1.1148 -0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6514 1.0189 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0855 -4.6081 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1082 0.9702 0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9857 1.3844 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 1.9375 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9794 0.7117 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4135 1.7899 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 2.6464 0.8757 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1760 1.4204 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5013 2.3878 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 2.6555 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4152 1.4046 -1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3901 3.5251 0.7596 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4662 -1.9869 1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3048 -0.5891 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8068 -3.9883 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2944 -3.8231 1.6879 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -2.0269 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 -2.8405 -0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6093 0.8054 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7267 0.0919 1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2916 -1.0509 -1.6005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6485 0.4165 -0.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6994 -1.1052 -1.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7497 -1.6656 -0.1372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7390 1.9643 0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4008 1.2689 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2539 -4.2966 -1.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5550 -5.5649 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0758 -4.1673 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4162 -0.4379 -1.1184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8259 -5.4656 -0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7747 2.1437 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7522 -0.0240 -1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8850 3.3974 1.6177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8533 1.2216 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4330 2.9396 -0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6929 3.2082 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3416 0.7327 -2.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9997 4.0684 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1922 2.8521 1.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7512 4.2303 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 47 1 0 0 0 0
3 19 1 0 0 0 0
3 49 1 0 0 0 0
4 21 2 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 20 1 0 0 0 0
7 16 1 0 0 0 0
7 21 1 0 0 0 0
7 48 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 30 1 0 0 0 0
9 29 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 19 1 0 0 0 0
13 34 1 0 0 0 0
14 17 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 18 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 50 1 0 0 0 0
23 26 2 0 0 0 0
23 51 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
25 52 1 0 0 0 0
26 27 1 0 0 0 0
26 53 1 0 0 0 0
27 54 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-1-methylpyrazole-4-carboxamide
4.2 InChl
InChI=1S/C21H29N5O4/c1-24-13-15(11-23-24)21(29)22-12-17-19(20(28)18(14-27)30-17)26-9-7-25(8-10-26)16-5-3-2-4-6-16/h2-6,11,13,17-20,27-28H,7-10,12,14H2,1H3,(H,22,29)/t17-,18+,19+,20-/m1/s1
4.3 InChlKey
JULCQBRCEGFHBA-FUMNGEBKSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)C(=O)NC[C@@H]2[C@@H]([C@@H]([C@@H](O2)CO)O)N3CCN(CC3)C4=CC=CC=C4
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
