3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-2.3976 -1.3785 -1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9865 2.3816 1.3231 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3846 3.9835 1.1949 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 2.5352 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5715 -2.2583 2.3827 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0600 1.8842 -1.2456 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0106 0.5674 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7063 -0.5744 -0.7166 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8605 -1.0635 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 1.1020 -0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5735 1.2095 0.8156 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3767 -0.3865 1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2771 2.2557 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2465 -2.2198 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7216 0.7600 1.4696 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9192 2.9639 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8679 2.9518 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1728 0.3248 -2.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3259 -2.3644 -1.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6041 -0.8337 1.7484 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4023 -3.1006 -0.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1631 2.4435 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3338 1.3320 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2323 -0.1278 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9454 -0.5147 0.7963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 -1.0774 -1.5035 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8514 -1.8708 1.1084 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3326 -2.4335 -1.1914 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0449 -2.8303 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4907 -3.6608 2.6321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0992 1.3130 2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8754 4.0482 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9623 2.8432 -2.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -0.6984 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7691 0.7415 -2.4102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8463 0.2949 -2.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 -3.0786 -2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4716 -0.8078 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4703 -1.8498 2.1319 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8304 -0.1903 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4537 -3.9101 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3317 -3.5619 0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3407 -2.5412 -0.6378 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8281 1.8470 -2.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7217 1.8958 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0363 1.4894 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 0.2271 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6489 -0.7795 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4828 -3.1798 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9862 -3.8994 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4498 -4.1577 2.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 -4.1227 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2612 -3.7874 3.6952 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 22 2 0 0 0 0
5 27 1 0 0 0 0
5 30 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 44 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 9 2 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
12 15 2 0 0 0 0
12 20 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
14 19 2 0 0 0 0
14 21 1 0 0 0 0
15 31 1 0 0 0 0
16 22 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
23 24 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 47 1 0 0 0 0
26 28 2 0 0 0 0
26 48 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3-methoxyphenyl)methyl]-2-(3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl)acetamide
4.2 InChl
InChI=1S/C24H23NO5/c1-13-8-19-22(23-21(13)14(2)12-29-23)15(3)18(24(27)30-19)10-20(26)25-11-16-6-5-7-17(9-16)28-4/h5-9,12H,10-11H2,1-4H3,(H,25,26)
4.3 InChlKey
CZKFOSDBMVTHGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C(=C(C(=O)O2)CC(=O)NCC3=CC(=CC=C3)OC)C)C4=C1C(=CO4)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
