3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
-0.3453 -0.2368 -2.1795 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6730 -0.1492 0.3799 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6054 -2.2195 -0.2336 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4210 -0.0159 -0.7754 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6755 -0.9316 -0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8520 -0.7088 0.9953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0451 -2.1358 0.4498 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1307 1.3529 -0.4055 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3579 1.1943 0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7121 -2.9107 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8020 -0.2953 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6680 -2.1225 -0.9507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4039 2.6049 -0.6602 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0551 2.3025 0.7208 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0070 -0.2857 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8662 -0.5621 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3026 3.7206 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5195 3.5707 0.4743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2760 -0.5430 1.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1354 -0.8193 -0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3403 -0.8098 0.8245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7087 -0.7440 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7432 -0.1034 0.7940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7516 -2.6588 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4018 -3.0998 1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8520 -3.8904 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0328 -1.6125 -1.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8360 -3.1444 -1.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6374 -1.6130 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3427 2.7213 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9975 2.2072 1.2495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3955 0.2785 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1924 -0.0811 1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7413 -0.5725 -2.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0910 4.7171 -0.3924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0528 4.4542 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4357 -0.5357 2.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9646 -1.0260 -1.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3285 -1.0099 1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 32 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 5 2 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
6 7 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 24 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
9 14 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 17 1 0 0 0 0
13 30 1 0 0 0 0
14 18 1 0 0 0 0
14 31 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,10R)-3-methyl-10-phenyl-3,4-dihydro-2H-pyrimido[1,2-a]indol-10-ol
4.2 InChl
InChI=1S/C18H18N2O/c1-13-11-19-17-18(21,14-7-3-2-4-8-14)15-9-5-6-10-16(15)20(17)12-13/h2-10,13,21H,11-12H2,1H3/t13-,18-/m1/s1
4.3 InChlKey
VQPGGINSOCTZDA-FZKQIMNGSA-N
4.4 Canonical SMILES
C[C@@H]1CN=C2[C@](C3=CC=CC=C3N2C1)(C4=CC=CC=C4)O
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
