3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 1 0 0 0 0 0999 V2000
0.5287 1.9874 -1.5879 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4201 2.5025 0.7985 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 0.7827 0.0543 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 -0.7433 -0.1029 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3850 1.6959 -0.2073 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5109 2.7105 0.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9310 2.2396 0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 0.4252 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7859 1.5707 0.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3823 0.2326 0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8619 -0.0614 0.0651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5227 -0.8472 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7678 0.0634 0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0917 -2.1092 -0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7574 -1.3839 0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1252 0.3579 -0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3121 -1.2015 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4767 -2.2852 -0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8576 -2.2414 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2254 -0.4995 -0.3993 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7896 -1.3967 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0916 -1.7991 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 3.7400 0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3604 2.6735 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6350 2.5379 0.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2517 2.6572 -0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7332 2.9338 -1.6777 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4215 0.9093 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4558 -2.9702 -0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8296 -1.7625 0.9722 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2654 1.3607 -0.8080 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8910 -3.2763 -0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7563 -3.2506 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1861 -0.1562 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2513 -0.7078 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0431 -2.4117 0.3760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2294 -1.2245 -0.9357 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9486 -2.4661 0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 27 1 0 0 0 0
2 9 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 8 2 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
9 10 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
13 17 2 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 21 1 0 0 0 0
18 32 1 0 0 0 0
19 22 2 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3aS)-3a-hydroxy-6-methyl-1-phenyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-one
4.2 InChl
InChI=1S/C18H16N2O2/c1-12-7-8-15-14(11-12)16(21)18(22)9-10-20(17(18)19-15)13-5-3-2-4-6-13/h2-8,11,22H,9-10H2,1H3/t18-/m1/s1
4.3 InChlKey
LZAXPYOBKSJSEX-GOSISDBHSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1)N=C3C(C2=O)(CCN3C4=CC=CC=C4)O
4.5 lsomeric SMILES
CC1=CC2=C(C=C1)N=C3[C@](C2=O)(CCN3C4=CC=CC=C4)O
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
