3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 55 0 0 0 0 0 0 0999 V2000
-0.4019 -3.0869 -1.2683 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 0.5936 -0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6912 1.8012 -0.9877 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0566 -0.2430 1.7651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2322 -0.1612 0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2647 -1.0393 0.1253 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8561 0.7628 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2849 -0.0310 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0441 -0.2832 -1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9551 1.7173 1.1827 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4432 -0.6042 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5565 1.3524 -1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6412 -1.6038 -1.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6898 0.0795 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3448 0.1019 1.1067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1053 0.0370 0.8936 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8627 -0.0864 0.4878 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1062 0.8933 -0.1553 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7276 0.9548 0.0475 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8617 -0.9426 1.5368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2404 -1.0044 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1585 -2.8591 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0691 0.8835 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -1.2946 0.3497 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3179 0.3169 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5985 0.9818 -0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8351 2.7637 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4727 0.5454 -1.8975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9793 -0.2735 -1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9822 2.0853 1.2931 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3007 2.5858 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6978 1.2702 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5388 -0.5596 0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1551 -0.9847 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1432 -1.3583 -0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6250 1.5107 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1059 2.3113 -1.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4440 0.6921 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4136 -1.6937 -2.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7349 -1.5655 -1.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 0.2592 2.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0935 1.7041 -0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3905 -1.6629 2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 -1.7699 1.8672 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3999 -2.8322 -0.0419 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6395 -3.7434 -1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7718 1.9214 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5937 -2.2827 0.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2607 0.9207 0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0989 0.5020 -1.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4569 2.0389 -0.6096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4664 3.4001 -2.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3681 3.4198 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1029 2.2917 -2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 7 1 0 0 0 0
2 14 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 14 2 0 0 0 0
5 17 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 24 2 0 0 0 0
6 25 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 22 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 19 2 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
19 42 1 0 0 0 0
20 21 2 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 25 2 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 26 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl (2E)-5-chloro-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
4.2 InChl
InChI=1S/C21H27ClN2O3/c1-15-13-24(14-23-15)18-9-8-16(12-19(18)26-5)11-17(7-6-10-22)20(25)27-21(2,3)4/h8-9,11-14H,6-7,10H2,1-5H3/b17-11+
4.3 InChlKey
JNFDBCRFDCPLDW-GZTJUZNOSA-N
4.4 Canonical SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)C=C(CCCCl)C(=O)OC(C)(C)C)OC
4.5 lsomeric SMILES
CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C(\CCCCl)/C(=O)OC(C)(C)C)OC
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
