3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
-8.4447 -0.0076 0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0227 0.7156 -0.1951 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6814 0.2229 -0.4231 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 -0.2450 0.2609 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2710 0.7116 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7053 0.9865 -1.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1317 -0.0435 0.9500 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4058 0.9362 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0300 0.2290 -1.1269 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4693 -0.7775 0.9227 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2541 -0.0240 -0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8851 0.0430 0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5231 0.0820 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6416 -1.4857 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -1.3298 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7923 -0.1938 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4259 -0.5148 -0.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2494 0.7458 0.4425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9727 1.0059 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3267 1.3367 1.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4435 -2.6910 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7150 -0.7848 -1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6158 1.0667 0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0690 -0.4542 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5186 0.4698 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4034 1.1353 -2.1927 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8398 1.9739 -0.6890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2480 0.8981 1.5026 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4143 -0.6672 1.4922 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 1.7652 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2257 1.4002 -1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8082 0.8245 -1.6149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9592 -0.7262 -1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3788 -1.7671 0.4583 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8353 -0.9235 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2305 -0.7940 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3518 -0.5049 0.8086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4607 -2.1084 0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0718 -1.2242 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2840 1.4774 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6560 2.0608 2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 -3.0643 -0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 -2.5023 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8031 -3.4951 1.1025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3863 -1.5098 -2.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9895 1.7862 1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7723 -0.9185 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5728 0.7267 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 12 2 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 15 1 0 0 0 0
13 17 2 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 21 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 23 2 0 0 0 0
19 20 2 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
21 44 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 47 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[2-(5-methyl-1-naphthalen-2-ylpyrazol-3-yl)oxyethyl]morpholine
4.2 InChl
InChI=1S/C20H23N3O2/c1-16-14-20(25-13-10-22-8-11-24-12-9-22)21-23(16)19-7-6-17-4-2-3-5-18(17)15-19/h2-7,14-15H,8-13H2,1H3
4.3 InChlKey
DGPGXHRHNRYVDH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NN1C2=CC3=CC=CC=C3C=C2)OCCN4CCOCC4
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
