3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 0 0 0 0 0 0999 V2000
-3.5825 -2.3719 -0.4328 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2117 3.2081 1.1287 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7536 -0.3197 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8146 0.3817 -1.6162 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4257 0.3741 -0.1537 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 -0.6442 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 -0.1977 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1322 1.4719 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4854 1.1706 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9680 0.3061 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7605 -0.9946 -0.3371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7631 -1.9384 -0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4352 2.7256 0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4897 2.1579 0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5745 0.6470 -1.4624 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7175 -0.1020 0.8299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0198 -0.5410 -0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 1.9271 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5030 0.8114 -0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9634 0.5781 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1064 -0.1708 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7293 0.1693 -0.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 -2.9605 0.8486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1775 0.0986 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4291 -4.4568 0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1810 -0.4285 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6252 -0.9013 1.9580 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4488 -2.3903 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1908 -1.8502 -1.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6257 -2.6392 -0.1059 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8572 3.5759 0.0808 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5598 2.9115 1.6998 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6377 2.7339 0.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9881 0.9669 -2.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2429 -0.3696 1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -1.2727 -0.4796 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4965 2.8312 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5556 0.9066 -0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4286 0.8476 -2.5162 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6618 -0.4943 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8064 -2.5633 1.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 -2.7686 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4469 -4.9468 1.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 -4.8845 0.0843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4781 -4.6862 0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4987 -1.1475 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6225 0.5504 0.3740 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7137 -0.9957 2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2971 -0.2007 2.7331 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1753 -1.8710 2.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 23 1 0 0 0 0
2 14 2 0 0 0 0
3 24 1 0 0 0 0
3 26 1 0 0 0 0
4 24 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
6 7 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 2 0 0 0 0
10 16 1 0 0 0 0
11 17 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 21 2 0 0 0 0
16 35 1 0 0 0 0
17 19 1 0 0 0 0
17 36 1 0 0 0 0
18 19 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 27 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 4-(4-ethoxy-1,3-dimethyl-8-oxocyclohepta[c]pyrrol-2-yl)benzoate
4.2 InChl
InChI=1S/C22H23NO4/c1-5-26-19-9-7-8-18(24)20-14(3)23(15(4)21(19)20)17-12-10-16(11-13-17)22(25)27-6-2/h7-13H,5-6H2,1-4H3
4.3 InChlKey
AEOPCSPQTFPYAZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC(=O)C2=C(N(C(=C12)C)C3=CC=C(C=C3)C(=O)OCC)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
