3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 68 0 1 0 0 0 0 0999 V2000
-3.7635 -4.1283 -0.1165 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2099 1.4922 -0.5756 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0332 -0.8207 1.0059 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.4011 -1.9381 -0.8594 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 -0.5934 -0.3389 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4826 0.3766 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3100 0.8784 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0429 0.1062 1.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -2.2253 1.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7799 1.5808 -1.7428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3569 -0.3183 -2.1392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0728 -0.0873 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7731 -2.9188 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2753 1.8763 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7570 0.3109 2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0981 -0.2982 -1.0673 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9809 2.0965 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7267 1.3158 2.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 0.1706 -0.9385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5969 1.2181 -0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3035 -0.4328 -1.6855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9135 1.6622 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6202 0.0113 -1.5636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9251 1.0588 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5997 -0.0785 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
8.7997 0.3021 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4566 0.9217 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2419 0.5297 -0.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9854 -0.6561 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
11.2107 -0.2350 1.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
12.3816 -1.1775 1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0812 -2.1652 -1.7960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2450 -2.4935 1.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 -2.5190 2.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 2.1876 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5052 2.2535 -2.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0930 1.2547 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0900 0.3745 -2.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9238 -1.1513 -1.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7491 -0.7082 -2.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8718 0.4655 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4983 2.4640 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5629 -0.2843 3.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3074 -0.8513 -1.9795 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7423 2.8707 1.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2894 1.4945 3.3377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1597 1.7326 0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0829 -1.2475 -2.3712 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1452 2.4817 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3726 -0.4672 -2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2568 -1.0834 0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9054 -0.1165 -1.1754 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1261 1.3159 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4921 0.3330 1.7995 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7861 1.9275 -0.2458 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 0.9933 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5021 0.5118 -1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9272 -0.4731 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
10.2621 -0.7186 -0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6743 -1.6629 0.9063 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5084 0.7829 1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9611 -0.2219 2.4808 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1257 -2.2010 1.4715 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2464 -0.8613 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6755 -1.1839 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 24 1 0 0 0 0
2 28 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 14 2 0 0 0 0
8 15 2 0 0 0 0
9 13 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 2 0 0 0 0
12 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
17 45 1 0 0 0 0
18 46 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 48 1 0 0 0 0
22 24 2 0 0 0 0
22 49 1 0 0 0 0
23 24 1 0 0 0 0
23 50 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
26 29 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 28 1 0 0 0 0
27 55 1 0 0 0 0
27 56 1 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 61 1 0 0 0 0
30 62 1 0 0 0 0
31 63 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aR)-3a-[(E)-2-(4-heptoxyphenyl)ethenyl]-4,4-dimethyl-1,3-dihydroimidazo[1,2-a]indol-2-one
4.2 InChl
InChI=1S/C27H34N2O2/c1-4-5-6-7-10-19-31-22-15-13-21(14-16-22)17-18-27-26(2,3)23-11-8-9-12-24(23)29(27)20-25(30)28-27/h8-9,11-18H,4-7,10,19-20H2,1-3H3,(H,28,30)/b18-17+/t27-/m1/s1
4.3 InChlKey
COVRGLNJQIFMIC-YJUNHESCSA-N
4.4 Canonical SMILES
CCCCCCCOC1=CC=C(C=C1)/C=C/[C@]23C(C4=CC=CC=C4N2CC(=O)N3)(C)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
