3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 64 0 0 0 0 0 0 0999 V2000
-3.1744 2.6642 0.6112 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0035 -0.6933 1.3358 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1210 -1.8158 -0.9909 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2340 -1.3586 2.3878 O 0 0 0 0 0 0 0 0 0 0 0 0
8.6382 1.0458 -2.7273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5325 -3.9315 -1.7550 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1406 0.4882 -0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5721 0.0516 1.1167 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3104 3.1789 -0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4709 2.1730 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0473 0.8448 -0.7333 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7139 0.4173 -0.1903 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 1.3400 0.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9385 -0.6115 0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9120 0.7337 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7950 -0.2901 1.8414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7442 1.0764 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7540 4.4368 0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8647 3.5939 -1.5176 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2646 -0.9081 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 -1.3405 0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2570 0.1912 -0.9714 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6364 0.9294 0.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2196 -0.3980 0.8092 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3532 -0.4960 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1223 0.0160 0.8094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6438 -2.7478 -0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5383 1.3713 -1.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4843 -3.5778 -0.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7875 -3.1472 -1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3238 -3.2362 0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3381 2.5726 -0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7939 1.9834 0.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8141 0.0953 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9786 0.9305 -1.8239 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7190 -1.5476 0.3491 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8499 -0.7710 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0100 1.5909 -1.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6529 -0.1429 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6244 -1.1393 2.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0509 0.5729 2.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 2.0247 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8390 1.2090 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9372 5.1653 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6126 4.9183 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 4.1918 1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0652 4.3422 -1.4650 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4499 2.7525 -2.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6960 4.0165 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1650 -0.0150 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0691 -0.7117 -1.5680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0177 1.6584 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0421 1.0906 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2021 -0.1896 -0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7148 1.6180 -2.5607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8014 2.2667 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2306 -4.6228 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1963 -4.3090 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2497 -3.1129 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5125 -2.7403 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3860 0.2694 -3.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 20 1 0 0 0 0
3 30 1 0 0 0 0
4 25 2 0 0 0 0
5 28 1 0 0 0 0
5 61 1 0 0 0 0
6 30 2 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 22 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 20 2 0 0 0 0
13 23 2 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 21 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 28 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 24 1 0 0 0 0
23 52 1 0 0 0 0
25 26 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
27 29 2 0 0 0 0
27 31 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
29 30 1 0 0 0 0
29 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-[4-(2-hydroxyethyl)piperazin-1-yl]-2-oxoethoxy]-4,8,8-trimethyl-9,10-dihydropyrano[2,3-h]chromen-2-one
4.2 InChl
InChI=1S/C23H30N2O6/c1-15-12-20(28)30-22-16-4-5-23(2,3)31-17(16)13-18(21(15)22)29-14-19(27)25-8-6-24(7-9-25)10-11-26/h12-13,26H,4-11,14H2,1-3H3
4.3 InChlKey
SWBWPCMIIJICCC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)N4CCN(CC4)CCO)(C)C
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
