3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 0 0 0 0 0 0999 V2000
-0.8550 2.2463 -0.0362 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7795 0.3953 0.8602 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 2.4878 -0.1360 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3208 1.5191 0.1060 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1870 -1.6812 -0.1448 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7488 0.7124 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 1.1714 -0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8227 -0.4389 -0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4390 1.5508 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2045 1.9990 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3794 -0.1109 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7183 1.0933 0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3977 0.6957 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 2.2882 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8293 2.7728 -0.7190 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1433 -2.6166 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1386 0.5549 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5747 -3.1344 0.9487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1735 3.1515 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0363 3.1191 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9684 1.6768 0.0695 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9273 -4.4736 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 -4.0639 0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4191 2.9566 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6795 -3.0245 -1.4626 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 1.2845 0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3567 -3.9541 -1.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0561 -2.7101 2.2976 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0354 -5.4674 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3806 -0.8727 -0.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1456 -0.2435 0.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0954 3.4428 -1.1617 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5773 -0.4396 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4753 4.0911 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6127 4.1194 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9098 -4.4713 1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0628 3.8301 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 -2.6273 -2.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5730 0.7528 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3824 1.5629 1.4611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7092 -4.2667 -2.5295 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6768 -3.3686 3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7198 -1.6930 2.5218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 -2.7492 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7361 -5.3562 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6304 -6.4841 -0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -5.3325 -1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5288 0.5695 0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 26 1 0 0 0 0
4 21 1 0 0 0 0
4 48 1 0 0 0 0
5 8 2 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 10 2 0 0 0 0
6 17 1 0 0 0 0
7 9 1 0 0 0 0
7 11 2 0 0 0 0
8 11 1 0 0 0 0
9 13 2 0 0 0 0
9 15 1 0 0 0 0
10 20 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
13 31 1 0 0 0 0
14 19 1 0 0 0 0
15 19 2 0 0 0 0
15 32 1 0 0 0 0
16 18 2 0 0 0 0
16 25 1 0 0 0 0
17 21 2 0 0 0 0
17 33 1 0 0 0 0
18 23 1 0 0 0 0
18 28 1 0 0 0 0
19 34 1 0 0 0 0
20 24 2 0 0 0 0
20 35 1 0 0 0 0
21 24 1 0 0 0 0
22 23 2 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 27 2 0 0 0 0
25 38 1 0 0 0 0
26 39 1 0 0 0 0
26 40 1 0 0 0 0
27 41 1 0 0 0 0
28 42 1 0 0 0 0
28 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
29 46 1 0 0 0 0
29 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-benzodioxol-5-yl)-4-(2,4-dimethylphenyl)iminochromen-6-ol
4.2 InChl
InChI=1S/C24H19NO4/c1-14-3-6-19(15(2)9-14)25-20-12-23(29-21-8-5-17(26)11-18(20)21)16-4-7-22-24(10-16)28-13-27-22/h3-12,26H,13H2,1-2H3
4.3 InChlKey
IEAYSWRRINZSCV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(C=C1)N=C2C=C(OC3=C2C=C(C=C3)O)C4=CC5=C(C=C4)OCO5)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
