3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
1.4426 -2.3549 0.1677 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 -1.4969 -1.1957 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.7647 -2.7589 -0.0688 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0072 -2.6343 -0.4956 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8516 -1.1540 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5945 -1.2095 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5452 0.0280 -0.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6849 -1.1032 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2958 -1.0430 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 -1.3303 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5788 -1.2430 -0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 -0.0259 -0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3235 -1.4321 -1.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -2.3681 0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8744 1.3239 -0.4324 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7603 -1.4082 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0201 -1.3321 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4348 -0.9239 2.4656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0513 2.4250 0.3358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5237 -0.2724 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8057 -0.2633 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 3.7091 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 -2.6168 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6638 -2.4851 -0.4672 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9069 -0.3784 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1913 -0.3786 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7611 3.7841 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9436 4.8655 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4736 -1.6330 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7378 -1.5743 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3835 5.0157 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3213 6.0969 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8423 6.1721 -0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 -0.8666 2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 0.8860 -0.4252 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8363 -1.5704 -2.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2124 -3.3532 0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2096 1.3339 -1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0971 -0.0541 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0252 -1.8164 2.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 -0.7571 3.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7401 2.3732 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 0.7014 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3787 0.6657 0.7369 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8851 -3.5405 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1308 -3.3575 -0.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 0.4934 -0.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8238 0.4391 0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2322 2.9092 -1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8505 4.8268 1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5480 -1.7692 -0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8132 -1.7154 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 5.0740 -1.4385 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7425 6.9976 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3275 7.1308 -0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 2 0 0 0 0
2 10 2 0 0 0 0
2 13 1 0 0 0 0
3 23 1 0 0 0 0
3 29 2 0 0 0 0
4 24 1 0 0 0 0
4 30 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 9 1 0 0 0 0
6 13 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
9 34 1 0 0 0 0
10 16 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
15 19 2 0 0 0 0
15 38 1 0 0 0 0
16 20 1 0 0 0 0
16 23 2 0 0 0 0
17 21 1 0 0 0 0
17 24 2 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
21 44 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 45 1 0 0 0 0
24 46 1 0 0 0 0
25 29 1 0 0 0 0
25 47 1 0 0 0 0
26 30 1 0 0 0 0
26 48 1 0 0 0 0
27 31 1 0 0 0 0
27 49 1 0 0 0 0
28 32 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 52 1 0 0 0 0
31 33 2 0 0 0 0
31 53 1 0 0 0 0
32 33 1 0 0 0 0
32 54 1 0 0 0 0
33 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(5-methyl-6-pyridin-3-ylpyridin-3-yl)-3-[(E)-2-phenylethenyl]-5-pyridin-3-ylpyridine
4.2 InChl
InChI=1S/C29H22N4/c1-21-15-27(20-32-28(21)25-10-6-14-31-18-25)29-23(12-11-22-7-3-2-4-8-22)16-26(19-33-29)24-9-5-13-30-17-24/h2-20H,1H3/b12-11+
4.3 InChlKey
WGGSYXQFYRWBEC-VAWYXSNFSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1C2=CN=CC=C2)C3=C(C=C(C=N3)C4=CN=CC=C4)C=CC5=CC=CC=C5
4.5 lsomeric SMILES
CC1=CC(=CN=C1C2=CN=CC=C2)C3=C(C=C(C=N3)C4=CN=CC=C4)/C=C/C5=CC=CC=C5
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
