3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-1.9597 -1.7796 -0.5647 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 2.7134 0.1022 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 1.1925 0.8095 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9799 3.3292 -0.4068 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3353 -0.7550 -0.3683 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 -1.3356 0.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4659 -2.8087 0.6279 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7377 -2.1188 1.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7180 0.4699 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8250 0.8552 -1.3286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 1.0460 -0.8062 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8573 0.4240 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4921 0.0691 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -0.4602 -0.2053 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2212 -0.0995 0.2409 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1440 1.7265 0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4514 1.2234 0.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0239 -1.2682 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3979 2.1358 0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1305 2.4440 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2096 -2.2562 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7777 -1.3696 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7791 1.7030 1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4495 -1.4071 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4249 -3.6735 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1251 -0.7132 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4672 -3.1703 0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8863 -3.4380 -0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6705 -2.2849 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2495 -2.0153 2.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1677 -1.2799 -1.2224 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 0.1154 -2.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2275 1.7693 -1.7802 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 3.1692 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1845 -1.6832 -1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8203 -1.5663 -1.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5519 -2.0223 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0905 1.1258 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7495 2.7563 1.4507 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5342 1.6078 0.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8173 -2.4216 0.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6070 -1.1934 1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0667 -0.7241 -0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7515 -4.2265 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 -3.7769 -1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5091 -4.1442 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 9 2 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 22 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 21 2 0 0 0 0
18 24 1 0 0 0 0
19 34 1 0 0 0 0
21 25 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclopropyl-2-(2,3,4,9-tetramethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide
4.2 InChl
InChI=1S/C20H21NO4/c1-9-7-15-18(19-17(9)10(2)12(4)24-19)11(3)14(20(23)25-15)8-16(22)21-13-5-6-13/h7,13H,5-6,8H2,1-4H3,(H,21,22)
4.3 InChlKey
FIMMJJBQQJENMZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)CC(=O)NC3CC3)C)C4=C1C(=C(O4)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
