3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
5.7702 0.4573 0.3728 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.1064 0.2145 2.2577 O 0 5 0 0 0 0 0 0 0 0 0 0
-1.7895 -3.9268 -0.8536 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1182 0.9771 1.2329 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.7287 -1.4669 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2213 -0.2265 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 -1.7450 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1301 -2.7009 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2016 0.8700 0.1923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2537 -0.0292 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5956 -2.7000 -0.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3606 -3.6134 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2228 1.6548 -1.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2014 1.9424 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2215 1.7852 -0.8691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8880 0.9506 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0529 -0.8252 1.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1749 2.8062 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2936 1.0813 -0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0516 1.9946 1.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4395 -0.6831 1.1105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0906 2.9122 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0619 0.2707 0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4598 -2.2092 1.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8798 -0.8997 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1753 -2.5544 -0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0887 -3.2389 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6510 -2.9769 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 -2.2026 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1697 -3.1541 -1.9559 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -4.5523 -0.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2970 0.6584 -2.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4744 2.3669 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 2.9245 -1.0208 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8158 2.0254 -2.4198 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 -4.4130 0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6119 -1.5124 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2096 3.5284 -1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 1.8401 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 2.0215 2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0129 -1.3083 1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8291 3.7076 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 4 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 36 1 0 0 0 0
4 9 1 0 0 0 0
4 20 2 0 0 0 0
5 6 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 2 0 0 0 0
19 39 1 0 0 0 0
20 22 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
M CHG 2 2 -1 4 1
4. 国际命名与标识
4.1 IUPAC Name
13-chloro-4-oxido-2-piperidin-4-ylidene-4-azoniatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene
4.2 InChl
InChI=1S/C19H19ClN2O/c20-16-5-6-17-15(12-16)4-3-14-2-1-11-22(23)19(14)18(17)13-7-9-21-10-8-13/h1-2,5-6,11-12,21H,3-4,7-10H2
4.3 InChlKey
ZTRQZDOHUHWANO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=[N+]4[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
