3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 55 0 0 0 0 0 0 0999 V2000
-0.1077 -0.5283 2.2954 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0347 -0.7110 -0.0736 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8198 -0.1495 0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7621 0.2820 0.2623 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1096 1.4670 0.8819 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0380 1.5109 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4157 2.0607 1.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1080 2.1329 1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0809 -0.0484 1.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0323 0.2139 -1.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0679 2.6239 -1.4518 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6099 1.2859 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3898 1.4843 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0087 0.0125 -2.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1469 -2.1183 -0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0498 2.4255 -2.8311 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0206 1.1284 -3.3583 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2234 1.6421 -0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9053 0.4214 1.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0856 0.2222 1.6758 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0436 1.9546 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 -2.6584 -1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4543 -2.9774 0.7021 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3197 0.8962 -0.6628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0885 -0.1425 1.3548 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1882 -0.4600 1.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2207 1.3222 -0.4103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9688 -4.0409 -1.4487 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3445 -4.3600 0.5537 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3671 -4.8919 -0.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5177 3.1154 1.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4174 2.0598 2.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0419 2.0787 2.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1392 3.2051 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1169 3.6279 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0443 -0.9633 -2.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0782 3.2798 -3.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0396 0.9876 -4.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 2.4826 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 0.0425 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -0.0679 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6815 2.7995 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4334 -2.0482 -1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0467 -2.6051 1.5320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8442 1.1317 -1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5423 -0.9750 1.8823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -1.2987 1.7322 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7798 1.6506 -1.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5425 -4.4556 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8189 -5.0230 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4558 -5.9683 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 24 2 0 0 0 0
3 26 1 0 0 0 0
4 25 2 0 0 0 0
4 27 1 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 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 2 0 0 0 0
7 12 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 13 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
10 14 2 0 0 0 0
11 16 1 0 0 0 0
11 35 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
15 22 2 0 0 0 0
15 23 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
18 24 1 0 0 0 0
18 39 1 0 0 0 0
19 25 1 0 0 0 0
19 40 1 0 0 0 0
20 26 2 0 0 0 0
20 41 1 0 0 0 0
21 27 2 0 0 0 0
21 42 1 0 0 0 0
22 28 1 0 0 0 0
22 43 1 0 0 0 0
23 29 2 0 0 0 0
23 44 1 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 30 2 0 0 0 0
28 49 1 0 0 0 0
29 30 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-phenyl-3,3-bis(pyridin-4-ylmethyl)indol-2-one
4.2 InChl
InChI=1S/C26H21N3O/c30-25-26(18-20-10-14-27-15-11-20,19-21-12-16-28-17-13-21)23-8-4-5-9-24(23)29(25)22-6-2-1-3-7-22/h1-17H,18-19H2
4.3 InChlKey
YEJCDKJIEMIWRQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)N2C3=CC=CC=C3C(C2=O)(CC4=CC=NC=C4)CC5=CC=NC=C5
4.5 lsomeric SMILES
-
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
