3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 53 0 0 0 0 0 0 0999 V2000
-0.4308 1.5893 -0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5019 -1.5811 -1.8872 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1396 -1.5755 2.4021 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 1.3987 -0.8642 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1005 -2.4767 0.0299 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6387 -2.0027 -0.8663 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3319 -1.6470 0.9043 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8232 1.1464 -0.4931 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8383 1.8823 -0.5964 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5337 -1.2867 -0.4440 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7562 1.2718 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 0.1130 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3873 1.2702 -1.0515 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4890 2.4588 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5727 0.1412 0.6850 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5548 -1.1397 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7634 2.4869 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3054 1.3282 0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6420 -1.4772 1.2919 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7331 1.4153 0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1323 1.0050 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5305 2.1051 1.7027 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6781 -0.3390 0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7207 -1.9927 1.8302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3562 -0.4413 1.7589 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5155 -2.5812 -2.8941 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8395 2.4065 -1.5643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9145 -3.4781 -0.9587 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1648 0.3072 -1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3268 2.0246 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0784 3.3699 -0.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0063 -0.7551 1.1212 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3337 3.4112 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2977 1.3503 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0789 -1.5058 -0.0694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1019 3.0968 1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4794 2.2209 2.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8497 1.5166 2.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2083 -1.0728 2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4393 -2.6333 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3105 -2.5150 2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8530 -1.1943 2.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3274 0.5161 2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4012 -0.7296 1.6153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5123 -2.7154 -3.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8842 -3.5274 -2.4859 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1872 -2.2583 -3.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8456 2.0352 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9202 3.3104 -0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3427 2.6357 -2.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8473 -3.6405 -1.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4152 -3.1924 -1.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3547 -4.4102 -0.5948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 19 2 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
6 16 2 0 0 0 0
7 19 1 0 0 0 0
7 24 1 0 0 0 0
7 35 1 0 0 0 0
8 20 2 0 0 0 0
9 21 2 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 15 2 0 0 0 0
12 16 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
16 19 1 0 0 0 0
17 18 2 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2E)-2-[2-[[(E)-[(3E,4E)-3,4-bis(methoxyimino)pentan-2-ylidene]amino]oxymethyl]phenyl]-2-methoxyimino-N-methylacetamide
4.2 InChl
InChI=1S/C18H25N5O5/c1-12(20-25-4)16(22-26-5)13(2)21-28-11-14-9-7-8-10-15(14)17(23-27-6)18(24)19-3/h7-10H,11H2,1-6H3,(H,19,24)/b20-12+,21-13+,22-16+,23-17+
4.3 InChlKey
JHIPUJPTQJYEQK-ZLHHXESBSA-N
4.4 Canonical SMILES
CC(=NOC)C(=NOC)C(=NOCC1=CC=CC=C1C(=NOC)C(=O)NC)C
4.5 lsomeric SMILES
C/C(=N\OC)/C(=N\OC)/C(=N/OCC1=CC=CC=C1/C(=N\OC)/C(=O)NC)/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
