3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
-6.1939 0.3508 -0.7552 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8644 0.9642 -1.1731 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3821 -1.1897 0.1212 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5499 0.0590 1.5003 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0612 -0.9913 -0.6556 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9058 -2.2484 -0.2063 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6684 -1.7440 0.1500 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5019 0.9050 -0.9019 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6843 1.2707 -2.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6039 2.1499 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5262 -0.1469 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8503 -0.0300 0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4736 -0.5855 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9267 -1.1543 -0.3331 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8944 -0.2911 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5877 -2.3395 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9161 -1.6213 0.5548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9971 -1.2229 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7137 -0.4490 1.6648 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7043 -1.7465 -0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4209 -0.9725 1.6818 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5334 -2.1799 0.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0153 -3.6010 0.4919 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5080 -0.8517 -0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3853 -0.5164 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3866 2.0014 -0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7750 2.0781 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5330 2.9327 -0.9519 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 3.1221 1.7256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0512 3.9768 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4312 4.0714 1.1764 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6710 1.7040 -2.5668 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9212 1.9901 -2.6920 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5624 0.3876 -3.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7138 2.7807 -0.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4765 2.7496 -0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7251 1.9428 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2894 -1.1228 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5299 0.1387 -0.8152 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6060 -0.2931 0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5948 -1.3456 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0943 0.0571 2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3226 -2.2507 -1.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8156 -0.8660 2.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4705 -3.0645 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2634 -2.4972 1.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7890 -4.3595 0.6547 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5055 -3.4434 1.4478 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2974 -4.0145 -0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1744 0.1531 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8619 -0.1797 -0.0601 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3146 0.3070 -1.6984 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9539 -1.3364 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4547 1.3558 1.3778 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2356 2.8594 -1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5909 3.1975 2.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3799 4.7158 -0.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0565 4.8846 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 15 1 0 0 0 0
2 26 1 0 0 0 0
3 7 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 15 1 0 0 0 0
5 25 1 0 0 0 0
6 16 2 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
13 18 2 0 0 0 0
13 19 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
14 24 1 0 0 0 0
16 23 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 2 0 0 0 0
19 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
27 54 1 0 0 0 0
28 30 2 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 31 1 0 0 0 0
30 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-[[(E)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoate
4.2 InChl
InChI=1S/C24H27N3O4/c1-17-21(22(27(5)26-17)30-20-9-7-6-8-10-20)15-25-29-16-18-11-13-19(14-12-18)23(28)31-24(2,3)4/h6-15H,16H2,1-5H3/b25-15+
4.3 InChlKey
YYJNOYZRYGDPNH-MFKUBSTISA-N
4.4 Canonical SMILES
CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C
4.5 lsomeric SMILES
CC1=NN(C(=C1/C=N/OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C
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
