3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
-1.8624 0.7479 1.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8343 1.8706 1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9141 0.8151 0.3894 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5456 0.2308 -1.7907 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3141 -1.6077 0.6820 N 0 0 3 0 0 0 0 0 0 0 0 0
0.9764 -1.3881 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0386 -0.5942 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6797 -0.9624 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2083 -0.4282 0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1110 -0.2292 0.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7178 0.3620 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4226 -2.1341 -0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9024 -1.9229 -1.1425 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9841 -2.8466 0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0628 -0.7034 -0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0165 0.1045 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0490 1.5065 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7719 0.2259 -0.2082 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1878 1.0177 0.8975 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6464 0.9917 -0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6787 2.3937 -0.8247 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9775 2.1364 -1.2638 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1582 0.4138 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8128 -1.0769 2.0364 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4563 -0.0546 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5634 0.1676 1.7787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9926 -2.8831 -1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 -2.5123 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9232 -2.9639 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2354 -2.8739 -0.7257 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 -3.7165 0.5889 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4824 -1.2938 -1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5493 -0.7836 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0425 1.7313 0.3871 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6576 0.7913 -1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1590 3.2863 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4681 2.8275 -1.9429 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8512 0.9530 0.1341 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 19 1 0 0 0 0
2 19 2 0 0 0 0
3 23 1 0 0 0 0
3 38 1 0 0 0 0
4 23 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
11 16 2 0 0 0 0
11 17 1 0 0 0 0
12 13 2 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 23 1 0 0 0 0
20 22 2 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[benzyl(methyl)amino]-2-oxochromene-3-carboxylic acid
4.2 InChl
InChI=1S/C18H15NO4/c1-19(11-12-5-3-2-4-6-12)14-8-7-13-9-15(17(20)21)18(22)23-16(13)10-14/h2-10H,11H2,1H3,(H,20,21)
4.3 InChlKey
XTKDQPFUOFAMRL-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=CC=CC=C1)C2=CC3=C(C=C2)C=C(C(=O)O3)C(=O)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
