3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-2.4438 -1.9064 -2.7857 Br 0 0 0 0 0 0 0 0 0 0 0 0
-4.4998 1.7496 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0825 0.6621 0.0490 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4259 -0.4592 -0.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1699 0.8660 -0.3598 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1015 -1.5417 0.0888 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4277 -1.7524 -0.0384 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5975 -0.3228 -0.7022 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3801 -1.5330 1.6048 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2151 -0.4607 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7116 -2.5125 1.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5574 0.7775 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7267 -2.3876 2.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0929 -0.1030 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 -0.4965 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3240 1.9538 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5327 0.7557 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0183 -0.7372 -1.4054 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3653 0.6803 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7167 1.9063 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8922 0.9525 0.5847 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3900 -0.5207 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7959 0.3315 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8175 0.6264 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8872 1.5604 1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6366 1.9119 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5941 -2.4417 -0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6374 -2.3682 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3709 -0.4893 -1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3589 -1.9698 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3214 -0.5368 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6165 -3.0779 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2239 1.7777 -0.5678 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7389 -2.8269 3.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1212 -1.4591 -0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8354 2.9226 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8542 1.2544 1.1388 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2538 2.8491 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1204 -0.9994 -1.8971 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4141 1.1582 2.0334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3213 2.5339 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3971 2.5417 0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4602 2.4415 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7007 1.6600 -0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 23 1 0 0 0 0
3 25 1 0 0 0 0
4 24 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 33 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 27 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 14 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 13 2 0 0 0 0
11 32 1 0 0 0 0
12 16 1 0 0 0 0
13 34 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 21 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 24 1 0 0 0 0
20 38 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 26 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(6-bromo-1,3-benzodioxol-5-yl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-8-yl]ethanone
4.2 InChl
InChI=1S/C21H18BrNO3/c1-11(24)12-5-6-18-15(7-12)13-3-2-4-14(13)21(23-18)16-8-19-20(9-17(16)22)26-10-25-19/h2-3,5-9,13-14,21,23H,4,10H2,1H3
4.3 InChlKey
VHSVKVWHYFBIFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC2=C(C=C1)NC(C3C2C=CC3)C4=CC5=C(C=C4Br)OCO5
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
