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
0.7772 -0.6096 -1.0076 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8123 1.1281 -0.1957 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5402 0.2475 0.4948 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9042 0.6293 0.0748 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3260 0.3592 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4625 -0.3797 -0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6548 0.1665 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3885 1.3624 0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0719 -0.0721 -0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8728 0.2885 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7593 1.4504 1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4539 1.8518 -1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4122 0.3364 -0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7314 1.3557 -1.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1251 1.3545 1.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 -1.5327 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0017 -1.2238 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4338 -0.7925 1.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1529 -1.9414 -1.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9236 -0.5881 -0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9169 -0.1876 0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4906 -1.6509 1.6265 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7171 -1.5521 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3929 1.3447 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1203 2.3655 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1435 2.2253 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9540 2.6557 -1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0314 1.4558 0.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4825 1.7220 -1.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8275 1.9838 1.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3000 -2.0959 -1.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0835 -1.6243 -1.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4818 -0.8766 1.8230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0770 -2.8335 -1.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8847 -0.5223 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2078 -0.1887 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9907 -1.1922 0.8258 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5579 0.4982 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -2.4073 2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5239 -2.2309 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 15 1 0 0 0 0
3 21 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 28 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 11 1 0 0 0 0
6 16 2 0 0 0 0
7 10 1 0 0 0 0
7 18 2 0 0 0 0
8 13 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 17 1 0 0 0 0
10 14 1 0 0 0 0
10 20 2 0 0 0 0
11 15 2 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
12 27 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
16 19 1 0 0 0 0
16 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
20 23 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 23 2 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
2-indol-1-yl-N-(1-methylindol-4-yl)acetamide
4.2 InChl
InChI=1S/C19H17N3O/c1-21-11-10-15-16(6-4-8-18(15)21)20-19(23)13-22-12-9-14-5-2-3-7-17(14)22/h2-12H,13H2,1H3,(H,20,23)
4.3 InChlKey
ARAPZJGXXGFUPU-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=CC2=C(C=CC=C21)NC(=O)CN3C=CC4=CC=CC=C43
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
