3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
7.6766 -0.0226 0.3902 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2916 -1.4992 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6147 0.5004 -0.4922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 -2.5082 -0.4034 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1325 0.6151 0.4389 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2142 -1.6480 0.8482 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 0.9831 0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4643 0.9091 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7315 -0.1531 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0616 -0.3299 -0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1877 -0.1216 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3144 2.0228 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0878 -1.4764 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6117 2.3480 0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4442 -0.4857 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2665 0.6313 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7020 1.8852 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7848 -0.2689 1.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9677 0.0557 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 -0.2385 1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3579 0.0861 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9616 -0.0611 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1903 -0.7333 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5990 -0.4904 0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9233 3.0228 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 3.0204 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7014 2.3476 0.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2313 2.7822 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8367 -1.4795 -0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3352 2.7658 -0.0800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1847 -0.4082 2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5113 0.1715 -2.0858 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6316 -0.3542 2.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9581 0.2253 -1.8909 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2222 -1.4319 -0.9072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6387 -1.1727 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1648 -1.6342 1.2023 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7494 -2.5500 0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
3 16 1 0 0 0 0
3 23 1 0 0 0 0
4 13 2 0 0 0 0
5 24 2 0 0 0 0
6 24 1 0 0 0 0
6 37 1 0 0 0 0
6 38 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 14 1 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
11 18 2 0 0 0 0
11 19 1 0 0 0 0
12 17 2 0 0 0 0
12 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
18 31 1 0 0 0 0
19 21 2 0 0 0 0
19 32 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 22 1 0 0 0 0
21 34 1 0 0 0 0
23 24 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[3-(4-chlorophenyl)-4-methyl-2-oxochromen-7-yl]oxyacetamide
4.2 InChl
InChI=1S/C18H14ClNO4/c1-10-14-7-6-13(23-9-16(20)21)8-15(14)24-18(22)17(10)11-2-4-12(19)5-3-11/h2-8H,9H2,1H3,(H2,20,21)
4.3 InChlKey
BHWPNDMADDZECB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC2=C1C=CC(=C2)OCC(=O)N)C3=CC=C(C=C3)Cl
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
