3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-6.6223 -0.5175 -0.0027 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 -2.4093 1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2632 -2.1164 -1.0525 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6965 2.3681 0.2526 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0404 2.3528 0.2450 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.4788 1.0047 0.5071 N 0 0 0 0 0 0 0 0 0 0 0 0
8.7420 -0.9494 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8081 -0.2230 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1863 0.7568 0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4218 -0.4860 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5463 1.0271 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
10.9856 -0.9941 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2306 1.5034 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6182 -2.1525 -0.8606 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8279 1.2771 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4796 -0.2550 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3280 1.0584 0.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 1.1362 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7033 0.5343 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1077 -1.3807 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1769 0.2537 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2639 -0.4317 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0107 -0.1377 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2438 0.7825 -0.5327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2661 1.0263 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 -1.4690 0.5332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6358 0.6941 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3414 0.5793 -0.5647 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8133 0.3130 -0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4079 -0.6058 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0785 -2.3366 2.4537 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.7735 -0.8287 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.8047 0.7615 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4926 -0.1360 -0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6433 -1.0888 -0.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3509 1.6192 1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7228 -2.8411 -1.5044 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9937 -0.7310 0.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0428 2.4698 1.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1999 -2.9980 -1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7418 2.3491 0.3014 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7653 -0.5420 -0.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -0.8177 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4741 -1.0810 -0.0952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7857 1.6656 -0.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 1.9566 0.2070 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9911 -2.3460 0.9475 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 1.5343 -0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2333 3.2618 0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0990 0.7083 -1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1194 1.5040 -0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8372 -1.1411 -2.0460 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4712 -3.2073 2.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9971 -2.3597 3.0485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5073 -1.4314 2.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.2766 -1.5410 -1.8058 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3196 1.3268 1.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.5579 -0.2939 -0.0673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 28 1 0 0 0 0
2 20 1 0 0 0 0
2 31 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 5 1 0 0 0 0
4 18 1 0 0 0 0
4 49 1 0 0 0 0
5 17 2 0 0 0 0
6 29 1 0 0 0 0
6 33 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 35 1 0 0 0 0
11 13 2 0 0 0 0
11 36 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
15 19 2 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 23 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
18 21 2 0 0 0 0
18 25 1 0 0 0 0
19 42 1 0 0 0 0
20 26 1 0 0 0 0
21 43 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
29 30 2 0 0 0 0
30 32 1 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
32 34 2 0 0 0 0
32 56 1 0 0 0 0
33 34 1 0 0 0 0
33 57 1 0 0 0 0
34 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[(E)-2-[5-[(E)-2-[2-methoxy-4-(pyridin-2-ylmethoxy)phenyl]ethenyl]-1H-pyrazol-3-yl]ethenyl]-1H-indole
4.2 InChl
InChI=1S/C28H24N4O2/c1-33-28-18-26(34-19-25-4-2-3-14-29-25)12-9-22(28)8-11-24-17-23(31-32-24)10-6-20-5-7-21-13-15-30-27(21)16-20/h2-18,30H,19H2,1H3,(H,31,32)/b10-6+,11-8+
4.3 InChlKey
AMBZHNVCLPHAKA-NSJFVGFPSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)OCC2=CC=CC=N2)C=CC3=CC(=NN3)C=CC4=CC5=C(C=C4)C=CN5
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)OCC2=CC=CC=N2)/C=C/C3=CC(=NN3)/C=C/C4=CC5=C(C=C4)C=CN5
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
