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
3.3669 -0.3380 0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3294 0.8788 -0.1320 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6469 -2.2564 0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6093 2.7973 -0.2305 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2996 -1.2421 0.1114 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2620 1.7828 -0.1263 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2925 -2.6619 0.0745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1656 -1.1690 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1966 -0.5641 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9730 -3.1836 -1.1882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0568 -3.0925 1.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2411 -0.3743 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2031 1.7096 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1591 1.1048 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2785 0.9150 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3299 3.2024 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6880 -0.1132 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6505 0.6540 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6570 -0.1618 -0.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -1.0413 0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8729 -0.2316 0.8556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 1.5821 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7982 0.8186 1.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5251 0.6789 -1.2850 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7363 0.7213 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9700 -1.0924 0.8238 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5636 -1.1496 -1.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 -0.2790 2.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8775 1.7018 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8466 1.6532 0.2417 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6222 -0.1820 -1.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8447 -1.0677 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6976 -3.1293 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0164 -2.8600 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9733 -4.2795 -1.1933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4435 -2.8510 -2.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1040 -2.7714 1.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5907 -2.6928 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0565 -4.1851 1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2023 -0.8739 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2359 1.4247 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1230 3.5960 -1.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3730 3.5350 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1791 3.6514 0.7707 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0525 0.8660 2.0033 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3619 1.3634 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5008 0.6961 -1.5623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1559 -1.7898 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7561 -2.1621 -1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5752 -1.1149 -2.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2958 -0.9397 -2.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4303 -0.7644 2.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6730 0.7262 2.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0499 -0.8486 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9637 2.4269 2.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6871 2.3406 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3031 -0.1631 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6986 -1.7384 -0.2878 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 20 1 0 0 0 0
2 6 1 0 0 0 0
2 22 1 0 0 0 0
3 20 2 0 0 0 0
4 22 2 0 0 0 0
5 9 2 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 33 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 14 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 41 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 23 2 0 0 0 0
18 21 1 0 0 0 0
18 22 1 0 0 0 0
18 24 2 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
21 26 2 0 0 0 0
21 28 1 0 0 0 0
23 29 1 0 0 0 0
23 45 1 0 0 0 0
24 31 1 0 0 0 0
24 46 1 0 0 0 0
25 30 1 0 0 0 0
25 47 1 0 0 0 0
26 32 1 0 0 0 0
26 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 30 2 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
31 32 2 0 0 0 0
31 57 1 0 0 0 0
32 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-[(4E)-5-methyl-4-(2-methylbenzoyl)oxyimino-2-propan-2-ylcyclohexa-2,5-dien-1-ylidene]amino] 2-methylbenzoate
4.2 InChl
InChI=1S/C26H26N2O4/c1-16(2)22-15-23(27-31-25(29)20-12-8-6-10-17(20)3)19(5)14-24(22)28-32-26(30)21-13-9-7-11-18(21)4/h6-16H,1-5H3/b27-23+,28-24+
4.3 InChlKey
RVDOYTGDLALRSV-LMCGJEQXSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1C(=O)ON=C2C=C(C(=NOC(=O)C3=CC=CC=C3C)C=C2C(C)C)C
4.5 lsomeric SMILES
CC1=CC=CC=C1C(=O)O/N=C/2\C=C(/C(=N/OC(=O)C3=CC=CC=C3C)/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
