3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
0.1953 0.6335 0.9429 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1480 -1.1714 0.1781 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4900 -0.6332 -0.0905 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1375 -0.1940 -0.5104 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0022 -0.2417 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 -0.3545 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7761 -1.3934 -0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2819 0.4941 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7822 -1.8658 1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0666 -1.3830 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7919 0.6809 -1.4018 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9242 -0.3265 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6631 0.1056 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1846 -0.3334 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0496 0.4403 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0861 1.4217 -1.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8594 1.5120 -1.7535 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6201 0.4436 0.5977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3748 -1.4420 -1.0228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5748 1.2861 0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9767 1.6224 0.7916 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7396 -1.3327 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7152 2.0313 1.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7450 -1.4227 -1.3197 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4642 -2.3752 0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2741 -2.6423 1.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8093 -1.7377 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8401 0.7587 -1.9164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8945 2.0846 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6332 -1.4790 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7289 2.2399 -2.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8483 1.4108 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6645 -0.3163 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3981 0.2086 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7708 -2.2415 -1.4294 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6499 1.6890 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0914 0.1339 -0.4488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8639 2.2033 1.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4619 -1.9630 -1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6253 2.9456 1.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 30 1 0 0 0 0
4 15 1 0 0 0 0
4 22 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 11 2 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
9 10 2 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 17 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 15 2 0 0 0 0
12 19 1 0 0 0 0
13 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 29 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
19 22 2 0 0 0 0
19 35 1 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1H-indol-4-yl)-2-(4-methylindol-1-yl)acetamide
4.2 InChl
InChI=1S/C19H17N3O/c1-13-4-2-7-18-14(13)9-11-22(18)12-19(23)21-17-6-3-5-16-15(17)8-10-20-16/h2-11,20H,12H2,1H3,(H,21,23)
4.3 InChlKey
ISMMPQRFMVDJAM-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C2C=CN(C2=CC=C1)CC(=O)NC3=CC=CC4=C3C=CN4
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
