3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 1 0 0 0 0 0999 V2000
7.0434 -0.8925 0.6376 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.5204 -0.5014 -2.2088 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6287 -1.3128 -0.4665 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7041 -0.7399 1.8723 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4005 -1.2282 0.7269 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5005 2.2199 -0.6146 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.3042 1.0117 -1.1921 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7996 1.9821 0.8675 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4760 0.5907 -0.3203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4765 1.8111 1.6832 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5211 0.9258 1.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5992 -0.2069 -1.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8292 2.4332 -1.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3079 3.5148 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5142 -0.1702 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6023 0.5003 1.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5535 -0.5744 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1326 -0.7854 -0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5954 -0.2496 1.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6118 -0.8120 0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3530 -1.4162 0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5216 -1.8921 -2.5303 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4230 -0.9275 -1.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1067 -0.7203 1.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8054 -0.9529 -0.8772 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4890 -0.7455 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3383 -0.8618 0.4085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6838 1.3706 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3284 2.8757 1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4956 1.1756 0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9289 2.7940 1.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1999 1.4072 2.6652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3722 0.0681 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0528 -1.0184 -1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2354 3.4031 -1.0447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5398 1.6598 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6325 2.4316 -2.4259 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2223 4.3321 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3851 3.7080 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3063 3.3938 -0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 0.7622 2.8994 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4612 -2.4764 1.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3507 -0.9837 0.6382 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0111 -2.4909 -1.7680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9934 -2.0200 -3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 -2.2432 -2.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0509 -1.0519 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4596 -0.6351 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4552 -1.0548 -1.7427 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8902 -0.6747 2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 15 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 28 1 0 0 0 0
8 10 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 11 1 0 0 0 0
9 15 2 0 0 0 0
10 11 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 16 2 0 0 0 0
12 18 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
23 47 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
M CHG 1 6 1
4. 国际命名与标识
4.1 IUPAC Name
1-(4-chlorophenyl)-2-[(5S)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]ethanone
4.2 InChl
InChI=1S/C21H23ClNO4/c1-23(2)9-8-14-10-18-20(27-12-26-18)21(25-3)19(14)16(23)11-17(24)13-4-6-15(22)7-5-13/h4-7,10,16H,8-9,11-12H2,1-3H3/q+1/t16-/m0/s1
4.3 InChlKey
DSKDJOXKBPWQJH-INIZCTEOSA-N
4.4 Canonical SMILES
C[N+]1(CCC2=CC3=C(C(=C2[C@@H]1CC(=O)C4=CC=C(C=C4)Cl)OC)OCO3)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
