3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
-4.4596 -2.2405 -0.1810 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 0.3735 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 2.4355 0.3371 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2555 1.1334 0.1837 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1297 0.5088 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7193 0.0068 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4360 1.2354 1.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3808 1.4193 -1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6603 0.8186 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5175 -1.4591 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 0.3220 0.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0641 -1.1538 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1283 -1.9612 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3410 -1.6740 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2497 0.4460 0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8726 0.1715 -0.9717 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9802 1.2173 0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7681 0.0241 1.4376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0635 -0.5550 -0.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3125 0.6262 -2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9589 -0.7025 1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6065 -0.9921 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8389 -0.3235 -0.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8456 2.1506 1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2420 0.5917 2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 1.5242 1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1474 0.9065 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7860 2.3384 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4352 1.7154 -1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 1.8952 0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0104 -3.0378 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2868 -2.7721 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8635 -1.5624 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -1.4267 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2683 0.2455 2.3761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5811 -0.7899 -1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 1.7177 -2.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 0.3332 -3.1207 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3258 0.1833 -2.4504 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3815 -1.0430 2.3856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5334 -1.5580 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 4 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 11 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 23 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
18 21 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 22 2 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2-methylbenzoate
4.2 InChl
InChI=1S/C18H19NO3/c1-11(2)15-10-16(13(4)9-17(15)20)19-22-18(21)14-8-6-5-7-12(14)3/h5-11H,1-4H3/b19-16-
4.3 InChlKey
CMOJHDQJJPIVEC-MNDPQUGUSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)ON=C2C=C(C(=O)C=C2C)C(C)C
4.5 lsomeric SMILES
CC1=CC=CC=C1C(=O)O/N=C\2/C=C(C(=O)C=C2C)C(C)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
