3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 0 0 0 0 0 0999 V2000
2.2276 -2.4699 -0.8211 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1152 1.7578 -0.9046 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8620 0.3469 0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4395 1.5692 -0.1518 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1926 -0.3231 -1.3440 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 1.7836 -0.1949 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5105 1.9251 1.0069 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0283 1.8139 1.7221 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0625 -1.1854 -1.6822 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7771 1.7103 -1.4387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 1.0681 -1.2027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3361 -1.6658 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5644 1.7203 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2356 1.8278 1.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4583 -1.0152 -1.1341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4731 1.9514 1.8476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4452 1.7213 2.0355 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1419 -2.4623 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2759 1.6892 1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7984 1.5897 1.3532 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3176 -2.2587 1.3841 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1384 -2.6599 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0676 -2.4501 1.7183 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2127 -2.2525 2.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2431 -2.6538 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 -2.4461 2.6288 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6854 0.2880 -0.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8271 1.0872 -0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3815 -0.5711 -1.4844 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6652 1.0272 -1.5995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2193 -0.6311 -2.5979 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3613 0.1680 -2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4323 -2.0458 -2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3638 -0.6866 -2.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9342 2.7605 -1.7140 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1769 1.2548 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 -0.8019 0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0105 -2.2724 0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9732 1.6053 -1.0391 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3382 -1.7463 -0.3297 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2604 -0.3244 -0.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 -1.5290 -2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6651 2.0590 2.9057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 1.9055 2.7352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3045 0.8893 2.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4015 2.6594 2.5997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9146 2.4389 0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5903 1.6232 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2985 -2.1309 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2810 -2.8200 -1.5670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3616 -2.0999 3.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2343 -2.8170 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1665 -2.1847 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3793 -3.4351 3.0790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 -1.7077 3.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1142 1.7493 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4918 -1.1923 -1.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5577 1.6447 -1.6421 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9822 -1.2995 -3.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0143 0.1203 -3.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 20 1 0 0 0 0
3 27 1 0 0 0 0
4 19 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 16 2 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
8 44 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 2 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
18 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 24 1 0 0 0 0
21 49 1 0 0 0 0
22 25 2 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
26 55 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
29 31 2 0 0 0 0
29 57 1 0 0 0 0
30 32 2 0 0 0 0
30 58 1 0 0 0 0
31 32 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-phenoxypropanamide
4.2 InChl
InChI=1S/C24H28N4O4/c1-19-8-10-22(11-9-19)32-15-13-27(2)24(30)18-28-17-20(16-25-28)26-23(29)12-14-31-21-6-4-3-5-7-21/h3-11,16-17H,12-15,18H2,1-2H3,(H,26,29)
4.3 InChlKey
ZVSKMVAWWBSNOY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)OCCN(C)C(=O)CN2C=C(C=N2)NC(=O)CCOC3=CC=CC=C3
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
