3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 1 0 0 0 0 0999 V2000
-4.2214 -3.4997 0.1766 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.8645 1.9665 -0.1082 N 0 3 1 0 0 0 0 0 0 0 0 0
1.1589 -1.2100 0.0788 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6876 0.5061 0.4615 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9065 -0.1746 -0.1016 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9861 0.8514 0.3058 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3632 2.2474 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1260 2.8687 0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 0.0584 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3084 -1.5492 0.4337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2805 0.5622 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6294 2.1080 -1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5943 2.4206 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7674 0.9315 0.2650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7463 -1.8418 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6213 -0.9081 -0.3537 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9435 0.1503 0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5349 -1.1847 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3192 0.4460 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4410 -2.2358 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2341 -0.5968 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7996 -1.9164 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8114 0.6046 1.5524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8310 -0.2592 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2023 0.7326 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7703 2.8308 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4386 2.8242 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1222 2.7870 1.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0427 3.9021 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1975 -1.5925 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6470 -2.3102 0.0050 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1932 0.8418 -1.5025 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0957 1.1537 -0.0149 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6607 3.1752 -1.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3390 1.6871 -1.9010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4247 1.5901 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2259 2.7981 1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9545 2.8913 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6326 -1.1902 -0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5946 -2.0474 0.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 1.4699 0.0893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1048 -3.2640 -0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2959 -0.3731 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5278 -2.7109 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
2 12 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
3 40 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 23 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 13 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 14 2 0 0 0 0
10 15 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 16 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 22 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
M CHG 1 2 1
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,8S,10R)-5-chloro-10-methyl-20-aza-10-azoniapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),5,14,16,18-pentaene
4.2 InChl
InChI=1S/C19H22ClN2/c1-22-9-8-15-14-4-2-3-5-17(14)21-18(15)19(22)16-10-13(20)7-6-12(16)11-22/h2-5,7,12,16,19,21H,6,8-11H2,1H3/q+1/t12-,16+,19+,22-/m1/s1
4.3 InChlKey
PWQAMWMJMNBVIA-HYBPUGGGSA-N
4.4 Canonical SMILES
C[N@+]12CCC3=C([C@@H]1[C@H]4CC(=CC[C@@H]4C2)Cl)NC5=CC=CC=C35
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
