3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
7.0528 1.3734 -0.6405 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7454 -1.0146 0.0543 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5497 0.5342 -0.5205 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1972 2.6975 -0.6005 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8168 0.8428 1.7632 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -0.8171 -0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 1.3707 -0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 0.0761 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8064 0.3773 -0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6647 1.5845 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6081 -2.0679 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0003 2.4448 -0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 -0.1531 0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1029 -2.5029 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3784 -2.8181 -1.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3647 2.2131 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8335 0.9168 0.1429 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6311 -3.6869 1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3553 -4.0022 -1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2570 0.7558 0.6266 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7012 0.9101 0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 -4.4367 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 1.7309 1.1066 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 0.2272 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8278 1.8759 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5783 0.3719 -1.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3807 1.1964 -0.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6546 3.4608 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3125 -1.1594 0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2751 -1.9314 2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7653 -2.4924 -2.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0639 3.0439 -0.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8964 0.7408 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0238 -4.0253 2.2208 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5340 -4.5859 -2.0112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4315 -5.3585 0.1687 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0527 2.2677 1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6235 -0.4324 -1.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4410 2.5221 1.4330 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9965 -0.1667 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 10 2 0 0 0 0
5 20 2 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 2 0 0 0 0
8 13 2 0 0 0 0
9 10 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
13 29 1 0 0 0 0
14 18 1 0 0 0 0
14 30 1 0 0 0 0
15 19 2 0 0 0 0
15 31 1 0 0 0 0
16 17 2 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 26 2 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-oxo-2-phenylchromen-3-yl) 4-chlorobenzoate
4.2 InChl
InChI=1S/C22H13ClO4/c23-16-12-10-15(11-13-16)22(25)27-21-19(24)17-8-4-5-9-18(17)26-20(21)14-6-2-1-3-7-14/h1-13H
4.3 InChlKey
KYBXDSQYRSOKAK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)OC(=O)C4=CC=C(C=C4)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
