3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
1.0908 -3.3078 0.5250 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6863 2.7112 -0.0068 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1205 -2.1525 0.5794 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2914 0.7116 -0.6391 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8770 1.5354 1.8065 N 0 0 0 0 0 0 0 0 0 0 0 0
7.4944 0.6585 0.6192 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5258 -0.0814 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3700 -0.9115 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6103 -0.8844 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 -0.5402 -0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7679 -2.1789 0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7540 1.2804 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9168 -0.3918 0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1191 0.9620 0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0919 -1.5713 -0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0559 1.7870 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7436 2.0055 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6641 2.5129 0.7378 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5919 1.1240 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4524 1.5974 0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7868 -1.7754 0.9659 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4177 -2.3161 -1.3597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1742 1.9402 -1.6456 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0224 1.0588 -2.3013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3136 1.4668 -2.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4616 1.5166 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8075 -2.7242 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4385 -3.2648 -1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8156 0.5021 1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3674 2.1988 3.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1334 -3.4689 -0.1091 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6807 -2.9475 0.8541 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9490 1.9505 -0.5637 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6974 -1.0837 0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2110 2.8405 -0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6197 2.8522 0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1883 3.4171 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1080 1.6533 1.0445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1774 2.2535 -1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5407 -1.2003 1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8814 -2.1657 -2.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3588 0.6925 -3.0802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6488 1.4155 -3.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7160 -4.0060 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9594 -0.2390 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7973 0.9137 1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4306 -0.0507 0.5088 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5076 1.4724 3.8219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3197 2.7144 2.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6371 2.9304 3.3769 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 -2.8822 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6922 -3.8446 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9285 -4.2073 -0.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4034 -0.3235 0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4414 1.0202 0.6775 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 44 1 0 0 0 0
2 26 2 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
3 32 1 0 0 0 0
4 10 2 0 0 0 0
4 19 1 0 0 0 0
5 18 1 0 0 0 0
5 29 1 0 0 0 0
5 30 1 0 0 0 0
6 26 1 0 0 0 0
6 54 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
12 16 2 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 21 2 0 0 0 0
15 22 1 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 24 2 0 0 0 0
20 38 1 0 0 0 0
21 27 1 0 0 0 0
21 40 1 0 0 0 0
22 28 2 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 25 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
27 31 2 0 0 0 0
27 51 1 0 0 0 0
28 31 1 0 0 0 0
28 52 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxamide
4.2 InChl
InChI=1S/C25H24N4O2/c1-29(2)15-16-7-6-10-19(13-16)27-23(17-8-4-3-5-9-17)22-20-12-11-18(24(26)30)14-21(20)28-25(22)31/h3-14,28,31H,15H2,1-2H3,(H2,26,30)
4.3 InChlKey
WGPXKFOFEXJMBD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CC1=CC(=CC=C1)N=C(C2=CC=CC=C2)C3=C(NC4=C3C=CC(=C4)C(=O)N)O
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
