3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
1.3572 -3.8162 -0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2184 2.3280 0.3265 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 2.4108 0.9550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2989 0.8409 -0.6058 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4681 1.3946 -1.0477 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6579 1.5203 0.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3364 0.5802 0.7839 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8478 2.3695 0.5484 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 -0.7563 0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2151 -1.4929 -0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0201 -1.5947 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -0.9294 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 0.4200 0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6808 -2.8726 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7322 -2.8655 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5865 1.2292 0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 1.3273 1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9902 1.0197 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6378 -1.6637 -0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3350 -1.3728 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5669 -3.9336 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0675 0.2752 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8915 -1.0636 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 1.6710 0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 -2.4249 0.8148 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 -3.6959 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8644 2.8658 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0344 3.2835 -0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9819 1.8802 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1764 0.7724 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4943 1.2338 -1.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5534 0.4250 -1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6124 0.6346 0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3077 0.7927 2.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4758 2.2772 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5432 -2.7098 -0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7105 -0.4300 1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2582 -4.9112 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7268 -1.6506 -1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2916 -2.2515 1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 -4.4951 0.3173 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9760 2.5363 1.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4083 3.1020 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2591 3.7926 0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 3.2576 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1107 3.1018 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9807 4.2777 -0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1102 1.2762 0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3994 -0.2700 0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7378 1.2798 1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 1.3313 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1931 -0.2294 -1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2416 0.2497 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 1 0 0 0 0
2 28 1 0 0 0 0
3 16 2 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 24 2 0 0 0 0
6 29 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 42 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 20 2 0 0 0 0
12 13 2 0 0 0 0
12 19 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 15 1 0 0 0 0
14 21 2 0 0 0 0
17 24 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
19 23 2 0 0 0 0
19 36 1 0 0 0 0
20 25 1 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
23 39 1 0 0 0 0
25 26 2 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
27 29 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
28 47 1 0 0 0 0
29 31 2 0 0 0 0
30 48 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 33 2 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3,4-dimethoxy-5,11-dioxoindeno[1,2-c]isoquinolin-6-yl)-N-(furan-2-ylmethyl)acetamide
4.2 InChl
InChI=1S/C25H20N2O6/c1-31-18-10-9-17-20-22(15-7-3-4-8-16(15)23(20)29)27(25(30)21(17)24(18)32-2)13-19(28)26-12-14-6-5-11-33-14/h3-11H,12-13H2,1-2H3,(H,26,28)
4.3 InChlKey
BDAJFCYJERNBHF-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C2=C(C=C1)C3=C(C4=CC=CC=C4C3=O)N(C2=O)CC(=O)NCC5=CC=CO5)OC
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
