3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 1 0 0 0 0 0999 V2000
1.2061 1.5314 1.5190 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -0.5052 1.5716 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 -3.2356 0.8422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9680 -3.9585 -0.7135 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7504 2.4293 0.0695 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.4960 1.5538 0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2772 2.0930 -1.3277 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6888 0.0798 0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2416 2.0677 -0.3407 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6641 0.6238 -1.4493 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6822 -0.3467 -0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8310 2.1827 1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4359 3.9294 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0264 1.3487 0.1152 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8426 -0.8675 0.6752 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 -1.7136 -1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0070 -2.1976 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2478 1.9359 -0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9693 -2.6092 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4454 1.0170 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8911 -4.3492 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0204 -1.0611 2.8828 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3357 1.1321 0.5098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6301 0.0764 -1.5456 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4414 0.2836 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7358 -0.7721 -1.4892 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6413 -0.6685 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3621 1.6716 1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4868 2.3457 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1389 2.7404 -1.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3488 1.9649 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 3.1298 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 0.3938 -2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6387 0.4628 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0338 1.1126 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4570 2.5598 2.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7361 2.7215 0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9194 4.1419 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8251 4.2007 -0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 4.4798 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0269 0.3020 -0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5890 -2.0595 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5181 2.9088 -0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0159 2.1258 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9269 0.9451 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2836 -5.0450 0.9128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1260 -4.8644 -0.4297 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5926 -1.9912 2.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0200 -1.2339 3.1791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4617 -0.3490 3.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1905 1.8711 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9288 -0.0138 -2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1467 0.3644 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8911 -1.5141 -2.2669 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5021 -1.3293 -0.3893 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 45 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 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 28 1 0 0 0 0
7 10 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 15 2 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 16 2 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 18 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
17 19 2 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 23 2 0 0 0 0
20 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 25 1 0 0 0 0
23 51 1 0 0 0 0
24 26 2 0 0 0 0
24 52 1 0 0 0 0
25 27 2 0 0 0 0
25 53 1 0 0 0 0
26 27 1 0 0 0 0
26 54 1 0 0 0 0
27 55 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
(2R)-1-[(5R)-4-methoxy-6,6-dimethyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium-5-yl]-3-phenylpropan-2-ol
4.2 InChl
InChI=1S/C22H28NO4/c1-23(2)10-9-16-12-19-21(27-14-26-19)22(25-3)20(16)18(23)13-17(24)11-15-7-5-4-6-8-15/h4-8,12,17-18,24H,9-11,13-14H2,1-3H3/q+1/t17-,18-/m1/s1
4.3 InChlKey
JAOCUZTUZCDYHK-QZTJIDSGSA-N
4.4 Canonical SMILES
C[N+]1(CCC2=CC3=C(C(=C2[C@H]1C[C@@H](CC4=CC=CC=C4)O)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
