3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 49 0 1 0 0 0 0 0999 V2000
-1.8096 -1.0616 -0.0509 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.0991 1.6699 0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2708 0.6835 0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8940 -0.5930 -0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6813 -1.4625 -0.0461 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5211 -0.7152 -0.6824 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1319 0.7782 -0.5389 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0506 0.2246 1.6342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6738 -1.2575 1.4856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0838 1.9628 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2513 -1.0412 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1022 -0.5322 -2.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8821 -2.5638 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9887 -0.7207 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 -0.2897 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1364 2.0612 -0.8682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4327 2.8572 0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7646 -2.5111 -0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5944 -0.9997 -1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 1.1718 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4029 0.8274 2.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0047 0.2842 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4753 -1.8700 1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1823 -1.5588 2.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9080 2.4988 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1523 1.7146 0.0494 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0003 2.6412 0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0635 -0.4010 -0.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4771 -2.0656 -0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3195 -1.0301 1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8891 0.1884 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2239 -0.2451 -2.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4155 -1.5124 -2.4024 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8881 -2.7850 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7154 -3.1101 -0.6646 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 -2.8783 1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6649 -1.5836 -0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5898 0.1088 -0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6367 -0.5834 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 -1.0118 1.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1744 0.1513 1.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8244 0.4332 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0978 2.1981 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2453 1.4130 -1.7361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8948 3.0330 -1.3223 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2198 3.5440 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 3.4377 -0.1198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1239 2.6915 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 7 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
M CHG 1 1 1
4. 国际命名与标识
4.1 IUPAC Name
[(1R,2R,3S,4S)-3-(dimethylamino)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-trimethylazanium
4.2 InChl
InChI=1S/C15H31N2/c1-14(2)11-9-10-15(14,3)13(16(4)5)12(11)17(6,7)8/h11-13H,9-10H2,1-8H3/q+1/t11-,12+,13+,15+/m0/s1
4.3 InChlKey
RLYOCQKBFBQTAD-KYEXWDHISA-N
4.4 Canonical SMILES
C[C@]12CC[C@H](C1(C)C)[C@H]([C@H]2N(C)C)[N+](C)(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
