3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 1 0 0 0 0 0999 V2000
-3.0722 0.0944 -2.4023 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1134 2.5747 -1.5054 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6493 3.0364 0.7973 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4153 -0.2595 -1.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6934 0.0704 1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9439 1.7774 2.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1922 -2.9436 0.6386 N 0 0 1 0 0 0 0 0 0 0 0 0
-0.2007 -1.0911 -0.2992 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2180 0.7886 0.0802 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8321 0.9151 1.9891 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4317 -2.0108 -0.4952 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0359 -0.6601 -0.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2257 -2.8408 1.6751 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3978 -0.3935 1.2478 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1932 -1.4489 2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0896 -1.7820 -1.2170 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2857 0.3181 -1.0781 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9312 0.8529 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1032 -4.3372 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8249 1.5267 -0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1324 1.7895 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6332 3.5294 -0.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9592 -0.8185 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0036 -0.1276 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1614 -0.4375 -3.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4770 1.0542 -0.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1903 0.1313 -0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4817 -0.0815 -0.4519 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8110 0.2046 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7646 0.2843 1.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0712 1.2017 1.4181 C 0 0 0 0 0 0 0 0 0 0 0 0
8.8125 -0.9166 -0.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1453 -2.4791 -1.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2202 -3.0597 1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0357 -3.5681 2.4743 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9831 -1.3846 3.0546 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2332 -1.2720 2.7974 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2042 -1.2096 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6462 -2.7359 -1.5257 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1910 1.0696 2.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8949 -5.0014 1.0325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0313 -4.6741 -0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2807 -4.4874 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0148 4.4337 -0.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 3.7907 -0.8486 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 -1.1058 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9409 0.3210 -3.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5803 -1.3277 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7881 -0.7158 -4.1454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2969 1.2998 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9143 1.9633 -0.1812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0624 -1.0186 -0.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6666 -0.2487 0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6424 0.3269 -2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2335 1.1449 -0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7001 1.2057 2.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4322 -1.8673 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
9.7541 -0.6939 -1.4365 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0263 -1.0402 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3596 -0.4424 -2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 22 1 0 0 0 0
4 27 1 0 0 0 0
4 60 1 0 0 0 0
5 30 2 0 0 0 0
6 31 2 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 19 1 0 0 0 0
8 16 1 0 0 0 0
8 23 2 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
9 31 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
10 56 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 17 2 0 0 0 0
13 15 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 21 2 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 24 1 0 0 0 0
23 46 1 0 0 0 0
24 27 2 0 0 0 0
24 30 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 28 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 32 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-butyl-6-hydroxy-5-[[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]methyliminomethyl]pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C22H28N4O6/c1-4-5-7-26-21(28)14(20(27)24-22(26)29)10-23-11-15-17-13(6-8-25(15)2)9-16-18(19(17)30-3)32-12-31-16/h9-10,15,28H,4-8,11-12H2,1-3H3,(H,24,27,29)/t15-/m1/s1
4.3 InChlKey
ZDZKHGYZJCSINT-OAHLLOKOSA-N
4.4 Canonical SMILES
CCCCN1C(=C(C(=O)NC1=O)C=NC[C@@H]2C3=C(C4=C(C=C3CCN2C)OCO4)OC)O
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
