3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 48 0 0 0 0 0 0 0999 V2000
-5.6804 0.7918 0.8927 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.0107 2.3712 -0.7991 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2830 -0.9445 1.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 2.0147 1.2359 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6234 -0.5466 -1.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9486 -2.3885 -1.5694 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8862 -0.0639 -1.4721 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5453 1.1788 1.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4996 0.0947 -0.1699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6312 -0.5910 0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7904 -0.0848 1.0221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9558 -0.7177 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0428 0.0956 0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1851 1.0786 1.6414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5583 1.5916 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9111 -0.5101 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1909 -1.9079 -0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3585 -0.2233 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -1.2973 -2.0567 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 -2.2397 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5674 -1.4090 -0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9821 3.7772 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6084 -1.4749 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0079 -1.1770 -3.3977 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3478 4.4899 -1.7071 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8582 -1.9076 2.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6167 -1.6794 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0805 -0.4403 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5728 0.7684 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 1.8431 2.1648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1045 1.9367 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3825 -2.5835 -0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6895 -3.1593 -1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5730 -1.6995 -0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0050 4.1418 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3958 3.9645 0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 -0.7040 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7094 -2.3357 0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0128 -0.7654 -3.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0823 -2.1636 -3.8632 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5746 -0.5214 -4.0512 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9124 4.2966 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6696 4.1220 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3095 5.5693 -1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8649 -2.3193 2.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1292 -2.6653 2.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7425 -1.0609 3.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 15 2 0 0 0 0
5 16 2 0 0 0 0
6 19 2 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 29 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 14 2 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
14 30 1 0 0 0 0
17 20 2 0 0 0 0
17 32 1 0 0 0 0
18 21 2 0 0 0 0
19 24 1 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
22 25 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
23 26 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
24 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl 2-acetamido-2-[(7-chloro-1H-indol-3-yl)methyl]propanedioate
4.2 InChl
InChI=1S/C18H21ClN2O5/c1-4-25-16(23)18(21-11(3)22,17(24)26-5-2)9-12-10-20-15-13(12)7-6-8-14(15)19/h6-8,10,20H,4-5,9H2,1-3H3,(H,21,22)
4.3 InChlKey
ASMIVFYOQIDMLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(CC1=CNC2=C1C=CC=C2Cl)(C(=O)OCC)NC(=O)C
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
