3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 52 0 1 0 0 0 0 0999 V2000
-5.8635 0.1347 0.1792 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5753 -1.9020 -0.8726 O 0 0 0 0 0 0 0 0 0 0 0 0
8.8553 0.9381 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7619 -0.9910 0.4891 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.9690 1.2944 0.5612 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.5655 2.6077 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2683 0.0583 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6849 1.4117 2.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8750 2.6247 -1.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1369 -0.9173 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7095 -0.6610 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3359 -1.4054 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7842 -1.5521 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8888 -0.5384 0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4497 -2.1378 -0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3873 -1.1300 0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4823 -0.3997 1.0425 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9213 -1.9991 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 0.1945 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3607 -0.0691 -0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3786 1.1940 -0.8493 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5621 -0.5609 0.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5215 0.6925 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7460 1.4446 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9295 -0.3102 0.9156 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3953 1.9789 -0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0504 1.1565 0.4324 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4960 2.8031 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1024 3.4406 0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6477 -0.8375 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4894 -0.0482 -1.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6238 1.5956 2.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9756 0.4947 2.5863 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2558 2.2380 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2427 1.9224 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9235 2.3733 -1.8143 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6879 3.6230 -2.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4730 0.2679 0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0822 -2.4546 -0.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 0.0329 1.4636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7972 -2.8178 -1.7037 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8361 0.2759 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6185 -2.5728 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 1.7859 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1262 -1.3471 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8011 0.5628 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1410 2.2378 -1.3602 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5286 -0.8990 1.6050 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4667 2.0368 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2986 1.7476 -1.6183 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9640 2.9530 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 10 2 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 16 1 0 0 0 0
4 20 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 27 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 30 1 0 0 0 0
7 31 1 0 0 0 0
8 32 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 38 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 40 1 0 0 0 0
15 18 2 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 44 1 0 0 0 0
22 25 2 0 0 0 0
22 45 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 47 1 0 0 0 0
25 48 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
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-methylbutyl] (E)-3-[4-[(4-methoxyphenyl)methylideneamino]phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C22H25NO3/c1-4-17(2)16-26-22(24)14-9-18-5-10-20(11-6-18)23-15-19-7-12-21(25-3)13-8-19/h5-15,17H,4,16H2,1-3H3/b14-9+,23-15?/t17-/m0/s1
4.3 InChlKey
FKZXVOQEYXOXAD-VPCHJHAQSA-N
4.4 Canonical SMILES
CCC(C)COC(=O)C=CC1=CC=C(C=C1)N=CC2=CC=C(C=C2)OC
4.5 lsomeric SMILES
CC[C@H](C)COC(=O)/C=C/C1=CC=C(C=C1)N=CC2=CC=C(C=C2)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
