3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
0.8624 1.7707 0.9741 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 -0.8526 1.5051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5542 0.2502 -0.8953 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3498 0.2551 0.7892 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4682 -1.4830 -1.0975 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6104 1.3856 -1.2439 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3472 -0.3316 -0.1377 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0079 0.5471 0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6387 -1.0857 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4614 0.4691 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7461 0.8059 0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0806 -0.5135 -0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2927 -1.2818 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0380 0.0528 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6409 -2.1084 -0.6457 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6520 -0.2329 0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0925 1.0001 0.8730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2738 -0.1675 0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2131 0.3113 -0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0252 1.0365 -1.3379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4677 1.5798 0.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4016 0.9596 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7934 -0.5615 1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2235 -0.7124 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8464 -3.1907 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0653 0.9636 -0.1889 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4917 1.1340 0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9879 -2.1718 -1.0772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3101 -2.5809 -1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6040 -1.6475 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4044 1.8866 1.4196 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8417 -0.6052 1.6413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4031 1.5382 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0439 2.4053 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8312 1.3963 -2.4490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9769 0.4538 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3430 -1.2632 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0012 -1.7152 -0.4614 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3000 -0.5402 -0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2195 -2.7642 1.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5752 -3.9277 0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9102 -3.7157 0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5295 1.6984 1.1774 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0388 1.6900 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9592 0.1538 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 26 1 0 0 0 0
5 12 2 0 0 0 0
6 26 2 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 21 2 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
10 18 2 0 0 0 0
10 20 1 0 0 0 0
11 17 1 0 0 0 0
13 28 1 0 0 0 0
14 17 2 0 0 0 0
15 25 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 31 1 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
20 22 2 0 0 0 0
20 33 1 0 0 0 0
21 34 1 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
23 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
26 27 1 0 0 0 0
27 43 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-4-oxochromen-7-yl] acetate
4.2 InChl
InChI=1S/C21H18O6/c1-3-13-8-15-19(10-18(13)27-12(2)22)26-11-16(21(15)23)14-4-5-17-20(9-14)25-7-6-24-17/h4-5,8-11H,3,6-7H2,1-2H3
4.3 InChlKey
RQKBJVGJESGCIQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC2=C(C=C1OC(=O)C)OC=C(C2=O)C3=CC4=C(C=C3)OCCO4
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
