3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-6.7669 -2.2303 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0419 0.0709 0.2036 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4815 -2.0053 0.1870 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2545 3.0337 -0.2818 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6425 2.8133 -0.3421 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9299 2.4277 -0.3327 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4236 0.7777 0.1057 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7743 0.8508 0.1251 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 1.1095 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0429 0.3088 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9324 -0.1709 0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 1.7924 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5230 0.6601 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4454 -0.2535 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6502 -1.2498 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0426 -1.1721 -0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5374 0.9818 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2294 0.8675 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0117 -1.0275 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6826 -0.0174 0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9299 1.0596 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 1.9410 -0.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3847 0.0897 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1672 -1.8053 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3537 -1.2466 0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -1.6216 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1535 -3.2155 0.2622 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6462 0.5949 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3792 -3.3635 -0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1731 -0.3466 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1747 -2.1459 -0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9706 1.8276 1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2832 1.9035 0.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1049 -1.4880 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4380 3.7939 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4220 1.9612 1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3058 0.5297 0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0736 -2.8349 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 -1.5708 1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5316 -2.3663 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3924 -1.9597 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0100 -0.1310 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7277 -3.9886 -0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2705 -3.6786 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7844 -2.7722 1.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4058 -0.0300 -1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7305 0.5946 -0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3161 1.6237 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6841 -3.9305 0.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3676 -3.8172 -0.1106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1294 -3.4347 -1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 27 1 0 0 0 0
2 20 1 0 0 0 0
2 28 1 0 0 0 0
3 25 1 0 0 0 0
3 29 1 0 0 0 0
4 22 2 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 35 1 0 0 0 0
6 9 2 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 42 1 0 0 0 0
8 14 2 3 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
10 18 2 0 0 0 0
10 19 1 0 0 0 0
11 14 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 22 1 0 0 0 0
13 30 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 24 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
23 25 2 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
4.2 InChl
InChI=1S/C21H22N4O4/c1-13(15-7-10-19(28-3)20(11-15)29-4)22-25-21(26)18-12-17(23-24-18)14-5-8-16(27-2)9-6-14/h5-12H,1-4H3,(H,23,24)(H,25,26)
4.3 InChlKey
GMFUWEBOUKIKRP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=NNC(=O)C1=CC(=NN1)C2=CC=C(C=C2)OC)C3=CC(=C(C=C3)OC)OC
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
