3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 67 0 1 0 0 0 0 0999 V2000
1.4622 1.8194 -0.3544 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4576 2.2900 1.1976 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4504 -3.6929 -1.0213 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8058 2.8692 0.4312 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1071 2.0234 -0.7510 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2348 1.4439 0.1545 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9307 1.3224 -0.8828 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5130 0.1798 0.9392 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2183 1.1868 1.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8040 0.1856 -0.3434 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2944 2.3115 0.6831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8703 0.7967 0.5559 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8708 0.4544 -1.4104 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3621 2.5802 -0.3831 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7416 0.5763 1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6660 -1.1218 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8043 -1.5406 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2916 -2.2359 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9405 -0.6526 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 1.1274 0.8073 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8179 0.6705 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3119 -3.3500 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6494 -2.9644 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9459 1.5804 -1.9022 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8787 1.5738 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1391 -1.0532 -0.8932 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5862 -2.3795 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2935 -4.5884 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0648 1.1598 -0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1947 -0.1509 -1.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2322 -3.6202 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5906 -4.7165 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2279 3.1369 1.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1462 2.7782 -1.9605 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 0.4356 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0432 2.1127 1.7378 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0282 -0.4368 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2455 -0.3975 0.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7608 1.8624 1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8703 3.2759 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9955 -0.0860 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2992 -0.5068 -1.7194 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4014 0.9031 -2.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9248 3.1655 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1535 3.1912 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9934 -0.1289 2.3624 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5754 1.5276 2.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7572 2.1910 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5342 2.0979 -2.7763 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3992 0.6416 -2.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1851 1.9493 -0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2814 -2.0659 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1415 -1.6024 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2149 -5.4277 -0.6465 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1173 -0.4816 -1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2437 -3.7352 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 -5.6676 0.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8628 4.1280 2.0489 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8303 2.4014 2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3211 3.1412 1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0257 3.4272 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2316 2.1124 -2.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2529 3.4037 -2.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 51 1 0 0 0 0
2 20 2 0 0 0 0
3 23 2 0 0 0 0
4 25 1 0 0 0 0
4 33 1 0 0 0 0
5 29 1 0 0 0 0
5 34 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 24 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
9 12 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 23 1 0 0 0 0
18 22 1 0 0 0 0
18 27 2 0 0 0 0
19 21 2 0 0 0 0
19 26 1 0 0 0 0
20 21 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 28 2 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 29 2 0 0 0 0
26 30 2 0 0 0 0
26 52 1 0 0 0 0
27 31 1 0 0 0 0
27 53 1 0 0 0 0
28 32 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-3,4-dimethoxyindeno[1,2-c]isoquinoline-5,11-dione
4.2 InChl
InChI=1S/C26H29N3O5/c1-27-10-12-28(13-11-27)14-16(30)15-29-23-17-6-4-5-7-18(17)24(31)21(23)19-8-9-20(33-2)25(34-3)22(19)26(29)32/h4-9,16,30H,10-15H2,1-3H3
4.3 InChlKey
HOEPYZQNWFRGEE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)CC(CN2C3=C(C4=C(C2=O)C(=C(C=C4)OC)OC)C(=O)C5=CC=CC=C53)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
