3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
4.5775 0.0557 -0.3763 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 -1.3743 0.7576 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8231 1.0468 -0.9735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2090 3.2777 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0032 -2.0659 1.2975 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8960 -0.7345 0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7596 -1.0639 -1.0430 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0570 -1.7847 -0.8222 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0611 -0.3458 -1.2484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9913 -1.3132 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2854 -2.2374 0.4649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7714 -2.1480 0.3327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -0.7147 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2508 0.2811 -0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9860 0.3093 -0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9941 -0.3444 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5454 0.9720 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5002 -1.3325 -0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7652 -1.7355 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1804 0.4440 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 0.2702 0.9286 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8825 1.2694 0.5826 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8347 1.6096 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4981 1.9502 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 -1.1399 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3208 2.7032 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 4.1457 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2045 -1.3424 -1.9336 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3526 -2.5280 -1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3583 -2.0088 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3644 0.3941 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3577 -0.1208 -2.2654 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9627 -1.3087 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6102 -3.2777 0.3456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5554 -1.9315 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4325 -2.6933 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3163 -2.6234 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0350 -0.6545 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7095 -0.9802 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9206 -2.3374 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3172 -1.0780 -2.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0927 -2.7659 -2.1708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7135 -1.6549 -2.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4998 -0.2732 2.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3935 1.4239 1.7055 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6216 2.3087 -0.4692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 3.0586 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8459 3.3544 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 2.8435 0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0538 4.1717 0.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6975 3.9415 -1.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 5.1582 -0.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 14 1 0 0 0 0
2 16 1 0 0 0 0
2 25 1 0 0 0 0
3 15 2 0 0 0 0
4 24 1 0 0 0 0
4 27 1 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
8 9 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 23 2 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
17 22 1 0 0 0 0
17 24 2 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclopropyl-2-(5-methoxy-4,8,8-trimethyl-2-oxo-9,10-dihydropyrano[2,3-h]chromen-3-yl)acetamide
4.2 InChl
InChI=1S/C21H25NO5/c1-11-14(9-17(23)22-12-5-6-12)20(24)26-19-13-7-8-21(2,3)27-15(13)10-16(25-4)18(11)19/h10,12H,5-9H2,1-4H3,(H,22,23)
4.3 InChlKey
NQGVMTFYBKYQIE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C3CCC(OC3=CC(=C12)OC)(C)C)CC(=O)NC4CC4
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
