3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 42 0 1 0 0 0 0 0999 V2000
1.1240 1.8373 -0.6570 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 -1.8022 1.1753 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 -1.8543 2.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0505 3.8159 -0.8825 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1339 3.3824 0.9811 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9295 0.5691 0.9076 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4649 -0.0085 0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9557 -0.2968 0.2376 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 0.6267 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0226 2.0033 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 0.0627 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 2.5519 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8024 -1.2812 1.4072 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0135 -1.1474 0.3602 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9502 -0.8998 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9018 -0.4887 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6840 0.6700 -1.0473 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9035 -1.7054 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8552 -1.2942 -1.7611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8562 -1.9026 -1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2566 -1.7610 0.2056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1889 2.7651 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9357 0.0677 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2211 -1.1460 -0.5872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8754 -2.7639 -1.6698 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1134 0.6151 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9999 -0.7546 2.0747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 -0.0268 -1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4947 1.6153 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6795 -2.1725 0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8087 -1.4389 -2.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4754 -2.7051 0.6951 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6886 0.5478 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7442 4.1294 -1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8403 4.4306 -0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1944 -1.6094 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4569 -3.2611 -2.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2288 -3.5516 -0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7323 -2.1588 -1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
4 35 1 0 0 0 0
5 22 3 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 26 1 0 0 0 0
7 9 2 0 0 0 0
7 13 1 0 0 0 0
8 15 2 0 0 0 0
8 16 1 0 0 0 0
9 11 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
14 21 2 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
16 19 2 0 0 0 0
16 28 1 0 0 0 0
17 23 1 0 0 0 0
17 29 1 0 0 0 0
18 20 2 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
20 25 1 0 0 0 0
21 24 1 0 0 0 0
21 32 1 0 0 0 0
23 24 2 0 0 0 0
23 33 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-4-(4-methylphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
4.2 InChl
InChI=1S/C20H14N2O3/c1-11-6-8-12(9-7-11)16-14(10-21)19(22)25-18-13-4-2-3-5-15(13)24-20(23)17(16)18/h2-9,16H,22H2,1H3
4.3 InChlKey
VRDLSXTUIVLTTD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2C(=C(OC3=C2C(=O)OC4=CC=CC=C43)N)C#N
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
