3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 44 0 0 0 0 0 0 0999 V2000
-0.3579 -0.9610 1.3466 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.0383 0.3046 1.6949 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7561 1.5006 -0.2704 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0281 -1.1624 0.0316 N 0 3 0 0 0 0 0 0 0 0 0 0
2.6976 -0.1987 -0.0452 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9838 -0.6770 -0.0250 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1883 1.5957 0.0731 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1492 -2.1059 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 0.1481 -0.6290 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4132 -1.5175 0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 0.7653 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2186 -1.7604 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4270 -0.8790 -0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0184 0.2616 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1282 -0.7575 0.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8461 -0.1814 -1.7415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2357 0.0655 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9710 0.6459 -1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6456 0.7484 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9993 1.2150 1.1222 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2444 -0.1987 0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4733 2.0043 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5525 1.1445 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 -3.0322 0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2888 -2.3023 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4800 -0.0666 -1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4982 0.8403 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3019 -1.4168 1.6211 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 -2.2353 0.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 1.6599 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4080 1.0836 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4185 -2.7229 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9188 -1.9607 -1.7011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8443 -1.3047 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2975 -0.2773 -2.6753 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2971 1.1857 -2.5808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9693 2.1558 1.6838 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9994 0.7776 1.2213 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0265 -0.9502 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6165 3.0781 0.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5734 1.5002 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
6 21 2 0 0 0 0
7 14 2 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 35 1 0 0 0 0
17 19 2 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
22 23 2 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
M CHG 2 1 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(1,3-benzodioxol-5-ylmethyl)-4-oxidopiperazin-4-ium-1-yl]pyrimidine
4.2 InChl
InChI=1S/C16H18N4O3/c21-20(11-13-2-3-14-15(10-13)23-12-22-14)8-6-19(7-9-20)16-17-4-1-5-18-16/h1-5,10H,6-9,11-12H2
4.3 InChlKey
UOCNNJVJUXZOHP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C[N+](CCN1C2=NC=CC=N2)(CC3=CC4=C(C=C3)OCO4)[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
