3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
0.1124 1.5990 1.3260 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9916 0.9994 -1.6902 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6464 0.4313 0.5868 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3463 -0.4329 0.4131 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2091 -1.6874 -0.6992 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5814 1.6189 -1.3981 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5838 1.5005 -0.2208 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9319 -1.0062 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9497 -1.9385 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6166 -0.4294 0.0924 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5766 -1.2945 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0103 0.7153 0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3259 0.1393 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7616 0.2647 0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3519 -3.0359 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8217 -0.7093 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2212 0.0835 0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3658 1.0017 0.9489 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3330 0.4533 -0.6197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9507 0.6335 -0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2246 1.3165 1.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9882 -0.2503 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8723 -0.6424 1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3628 -4.0005 -0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 -0.8114 1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3133 0.4705 -1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0167 0.4542 -0.4865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2282 1.2227 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3220 2.3059 -1.1833 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3411 1.0285 0.9338 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5459 -2.4029 -1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8397 -1.3947 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2763 -2.1897 -0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7796 -2.5845 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4656 -3.5992 0.4673 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6738 1.8938 1.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4481 1.1927 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 2.0849 1.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3143 -1.0801 2.3124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9527 -4.4985 -1.3334 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2777 -3.4760 -0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6315 -4.7705 0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7564 -1.3709 2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2443 -0.5353 -2.2621 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8546 1.1091 -2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0483 1.4533 -0.0346 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0452 0.0979 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6894 2.6201 -2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7089 3.1942 -0.6756 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1552 1.7136 -1.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1771 0.4192 0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7265 1.8960 1.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7308 0.4290 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 21 1 0 0 0 0
2 19 1 0 0 0 0
2 26 1 0 0 0 0
3 13 1 0 0 0 0
3 28 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 16 2 0 0 0 0
6 28 2 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
10 16 1 0 0 0 0
11 33 1 0 0 0 0
12 18 1 0 0 0 0
13 18 2 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 21 2 0 0 0 0
15 24 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
17 20 2 0 0 0 0
17 23 1 0 0 0 0
18 36 1 0 0 0 0
19 20 1 0 0 0 0
19 22 2 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 25 1 0 0 0 0
23 25 2 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 27 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
29 48 1 0 0 0 0
29 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
30 52 1 0 0 0 0
30 53 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)-4-oxo-6-propylchromen-7-yl] N,N-dimethylcarbamate
4.2 InChl
InChI=1S/C23H23NO6/c1-4-5-15-10-16-20(12-19(15)30-23(26)24(2)3)29-13-17(22(16)25)14-6-7-18-21(11-14)28-9-8-27-18/h6-7,10-13H,4-5,8-9H2,1-3H3
4.3 InChlKey
VTXBEWWCQQIQPB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=CC2=C(C=C1OC(=O)N(C)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
