3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-3.8260 -1.1702 -1.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2119 1.0830 0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5391 2.9698 -0.9309 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8052 0.2150 -2.1124 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7668 -2.2438 -1.5857 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7358 1.6156 -0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7486 0.1143 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1260 -0.3545 -0.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0837 0.7635 0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8014 -0.0408 -0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 0.9198 1.9313 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6920 1.2428 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1327 -0.2518 1.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8288 2.5814 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0784 -0.4264 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7888 -1.0251 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3785 2.2591 -0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1579 0.4921 -0.9689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 -1.5340 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0965 -1.7602 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8859 0.0838 0.7446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9609 -2.6227 0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7504 -0.7788 1.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 -2.1320 1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3350 -0.4180 -1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4766 1.3030 2.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1342 1.8699 2.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6211 0.1116 2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 2.6371 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0634 3.5460 -0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9946 1.7401 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8220 -1.3027 0.6087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4555 -2.1591 -1.3827 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9114 1.1348 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9896 -3.6766 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4004 -0.3959 2.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4620 -2.8033 1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 19 1 0 0 0 0
2 9 1 0 0 0 0
2 17 1 0 0 0 0
3 17 2 0 0 0 0
4 18 2 0 0 0 0
5 19 2 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
6 31 1 0 0 0 0
7 8 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
13 16 2 0 0 0 0
13 28 1 0 0 0 0
14 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 18 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
20 22 1 0 0 0 0
20 33 1 0 0 0 0
21 23 2 0 0 0 0
21 34 1 0 0 0 0
22 24 2 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2-oxochromen-7-yl) 2-benzamidoacetate
4.2 InChl
InChI=1S/C18H13NO5/c20-16-9-7-12-6-8-14(10-15(12)24-16)23-17(21)11-19-18(22)13-4-2-1-3-5-13/h1-10H,11H2,(H,19,22)
4.3 InChlKey
XZBPJFHJIGDDMQ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=O)NCC(=O)OC2=CC3=C(C=C2)C=CC(=O)O3
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
