3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-0.9726 -3.8690 0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2729 -0.3046 0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6280 -0.9326 -0.8651 N 0 0 1 0 0 0 0 0 0 0 0 0
0.1113 -1.9081 0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7709 -0.6707 0.3022 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7446 -0.0647 1.4064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8986 0.3958 0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7996 -0.2076 -0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4829 -2.0906 -1.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1384 1.0792 2.2312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 -1.1389 2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3130 0.2848 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 -2.6540 -1.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3083 -2.8932 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 1.1951 0.8686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8100 -0.0330 -1.6645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9867 1.3874 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9037 0.7728 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5155 0.3625 0.4505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1661 2.2398 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6027 1.2704 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9281 0.8997 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2664 2.4988 -0.5016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9406 1.7769 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 3.3761 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6161 3.0152 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0544 -1.1769 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7210 -2.6106 0.2979 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2073 -2.8575 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6838 -1.8293 -2.7646 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1748 -1.9999 1.6886 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8507 1.4467 2.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8710 1.9429 1.6124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2481 0.7461 2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0913 -0.7335 3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5110 -1.5126 3.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7177 -1.9948 1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0845 0.9222 -0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0090 -3.6023 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6616 -1.9668 -2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0571 1.6396 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7579 -0.4945 -2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 0.9165 -2.0712 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7468 -0.2738 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9646 1.6263 0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5505 2.7440 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8998 3.0218 0.9696 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2373 2.8234 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9869 1.5146 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0268 4.3426 -1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4044 3.6996 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1157 -0.9841 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8502 -1.0126 -1.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3153 -3.3090 -0.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6595 -2.8119 0.1230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9103 -2.8008 1.3595 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 22 1 0 0 0 0
2 27 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 14 1 0 0 0 0
4 31 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 2 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 19 2 3 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 42 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 23 2 0 0 0 0
22 24 2 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 26 1 0 0 0 0
24 49 1 0 0 0 0
25 26 2 0 0 0 0
25 50 1 0 0 0 0
26 51 1 0 0 0 0
27 28 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
28 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
10a-[2-(2-ethoxyphenyl)ethenyl]-8,10,10-trimethyl-3,4-dihydro-1H-pyrimido[1,2-a]indol-2-one
4.2 InChl
InChI=1S/C24H28N2O2/c1-5-28-21-9-7-6-8-18(21)12-14-24-23(3,4)19-16-17(2)10-11-20(19)26(24)15-13-22(27)25-24/h6-12,14,16H,5,13,15H2,1-4H3,(H,25,27)
4.3 InChlKey
WBAAOOQJJRSKLO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=CC=CC=C1C=CC23C(C4=C(N2CCC(=O)N3)C=CC(=C4)C)(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
