3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-0.6450 1.6303 -0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5984 -2.7261 -0.9237 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2907 3.7110 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 0.3609 0.1638 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9843 0.9886 -0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 -0.8614 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7301 0.8111 1.2090 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0863 -0.4025 1.8725 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9381 0.0954 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6176 -0.5457 -0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4796 0.2337 -0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5102 -1.9321 -0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7672 -0.3316 -0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9251 0.5504 -0.0874 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8579 -1.7289 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2745 -2.5230 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7339 1.8782 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2921 0.1233 0.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4222 2.4929 -0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1771 -0.1042 -0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7039 -0.0542 1.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4833 -0.5124 -0.5862 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0102 -0.4623 1.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8999 -0.6914 0.7328 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5268 0.4757 -0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8830 2.0454 -0.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1584 -1.2737 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4425 -1.6330 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8021 0.6623 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6069 1.6926 1.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6463 -0.1083 2.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8174 -1.1937 2.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7846 1.0340 -1.6016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5150 -0.5295 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 -2.2253 -0.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1754 -3.6046 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 2.5798 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3310 -3.6578 -0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 0.0299 -1.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0219 0.1192 2.3419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1760 -0.6912 -1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3346 -0.6022 2.8094 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9170 -1.0094 0.9427 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 38 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 25 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 8 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
12 16 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
22 41 1 0 0 0 0
23 24 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-hydroxy-4-phenyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
4.2 InChl
InChI=1S/C20H19NO3/c22-18-9-8-15-16(14-6-2-1-3-7-14)12-19(23)24-20(15)17(18)13-21-10-4-5-11-21/h1-3,6-9,12,22H,4-5,10-11,13H2
4.3 InChlKey
UEBMBZHTYVOZTB-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(C1)CC2=C(C=CC3=C2OC(=O)C=C3C4=CC=CC=C4)O
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
