3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-4.9505 -0.1522 0.8391 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9150 2.4684 0.5721 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9834 3.7019 0.4179 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 1.7747 0.8096 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8719 -1.5467 1.5819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2075 0.5589 -0.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1127 0.3522 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2140 -0.8792 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6824 0.1271 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6567 1.3237 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 1.2513 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2605 0.5440 -1.1333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9117 -0.7650 -0.9378 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2701 -1.8236 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9424 1.6656 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2977 -1.3360 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3170 2.0109 -1.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4771 2.3169 1.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3628 2.6947 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8280 -0.5610 -1.9906 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2693 -3.0790 -1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6452 -1.8324 0.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3417 1.4481 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2869 -0.1012 -0.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8078 -1.4158 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3128 -2.5220 -0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0403 -3.4323 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 -2.7919 1.8485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -1.5527 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4740 3.0935 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4642 1.6468 -2.3528 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5075 3.2764 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4934 2.0943 2.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8462 2.4183 2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8233 -1.5118 -1.4456 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2419 -0.6742 -2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8616 -0.3961 -2.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3145 -3.6039 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4266 -2.8696 -2.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0586 -3.7612 -0.9478 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2434 -1.0717 1.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1766 -2.1170 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5856 -2.7104 1.2364 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0911 0.3447 -1.9768 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0994 -0.2612 -1.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6527 0.5441 0.5133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1593 -2.6735 -1.4229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6339 -4.4300 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 -3.0706 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 19 2 0 0 0 0
4 23 2 0 0 0 0
5 25 1 0 0 0 0
5 28 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 44 1 0 0 0 0
7 10 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 13 2 0 0 0 0
8 14 1 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
11 18 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
16 22 1 0 0 0 0
17 23 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
18 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
25 26 2 0 0 0 0
26 27 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 48 1 0 0 0 0
28 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(furan-2-ylmethyl)-2-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)acetamide
4.2 InChl
InChI=1S/C22H21NO5/c1-11-14(4)27-20-13(3)21-17(8-16(11)20)12(2)18(22(25)28-21)9-19(24)23-10-15-6-5-7-26-15/h5-8H,9-10H2,1-4H3,(H,23,24)
4.3 InChlKey
UOJZCVNJMLZZIA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC2=C(C3=C(C=C12)C(=C(C(=O)O3)CC(=O)NCC4=CC=CO4)C)C)C
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
