3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
-5.1983 -0.6168 -0.6157 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6479 -2.0737 0.0125 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4945 -2.7488 0.3346 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2625 0.1478 1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6148 0.5733 -0.7546 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2779 0.2503 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 0.8625 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6202 -1.0560 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 0.5492 0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 -0.4580 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9156 -1.4580 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0379 -0.4475 0.7460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 1.2220 0.3793 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4808 -0.2882 1.1529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8628 1.5407 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7854 0.5997 -0.4685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 0.0639 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6710 -1.8393 0.3590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 1.9872 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2279 -2.8680 -0.6975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1182 2.9699 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8411 0.2545 0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2272 0.6578 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0355 0.8196 -0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4611 1.8380 -1.7178 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8138 -0.4820 -0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1028 2.2547 0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8477 -1.2013 1.6400 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5772 0.4720 1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0358 0.9913 -0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3317 -0.7284 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5281 2.1650 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0551 2.3129 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1706 2.6415 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0015 -3.5382 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2848 -3.0000 -0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6397 -3.1736 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1844 3.1718 0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7684 3.5792 -0.6502 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5958 3.3001 1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2492 1.2372 0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5824 -0.2667 -1.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4547 1.4843 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7918 0.8091 0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1814 0.5809 -1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5304 2.0596 -1.6379 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2634 1.4718 -2.7315 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9103 2.7768 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5277 -1.1992 -0.0370 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8912 -0.3056 -0.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6193 -0.9537 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 22 2 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
5 45 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
7 15 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 19 1 0 0 0 0
10 11 2 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 18 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 21 1 0 0 0 0
16 23 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 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
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 26 1 0 0 0 0
24 41 1 0 0 0 0
25 46 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-propan-2-yl-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
4.2 InChl
InChI=1S/C21H25NO4/c1-10(2)22-18(23)8-7-15-12(4)17-9-16-11(3)14(6)25-19(16)13(5)20(17)26-21(15)24/h9-10H,7-8H2,1-6H3,(H,22,23)
4.3 InChlKey
VWQJIKAKZOZJPF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(OC2=C(C3=C(C=C12)C(=C(C(=O)O3)CCC(=O)NC(C)C)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
