3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 1 0 0 0 0 0999 V2000
-0.3081 -2.4990 1.0838 O 0 5 0 0 0 0 0 0 0 0 0 0
4.5500 -1.5049 0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8614 1.7382 1.2162 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8701 0.1163 -0.8012 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9880 0.7215 -0.3801 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2548 -1.5127 0.2907 N 0 3 2 0 0 0 0 0 0 0 0 0
-0.3770 -0.1621 0.6187 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0018 -1.8500 -1.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 -1.4901 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3381 1.0195 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8506 -0.1221 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 -1.9677 -1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4922 -0.2835 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3585 -0.9402 -0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8375 0.9243 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7050 0.7764 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8911 -0.3440 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 -0.8498 -1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5885 2.0480 -0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0513 0.8586 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5561 0.0474 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6298 0.7796 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 1.9762 -0.5763 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9481 -1.7008 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9659 3.0514 0.6695 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7723 -0.7472 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6652 1.9166 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2631 -0.0841 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4649 -1.0684 -1.7691 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5055 -2.7997 -1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7860 -1.5481 1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 -2.4171 0.1876 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0080 1.1211 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0536 1.9475 0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6464 -1.9096 -2.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -2.9584 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3150 1.4179 1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1206 -1.4891 -1.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0890 2.9863 -0.7158 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4821 2.8897 -0.8718 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3831 -2.7002 1.8031 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0934 -1.6333 2.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7074 -0.9655 2.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9891 3.5453 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3693 3.0145 -0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6501 3.6299 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5096 -1.7952 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 -0.5331 0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7794 -0.5695 -0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7360 1.6887 -0.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5224 2.7157 -0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3906 2.2283 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
2 17 1 0 0 0 0
2 24 1 0 0 0 0
3 20 1 0 0 0 0
3 25 1 0 0 0 0
4 21 1 0 0 0 0
4 26 1 0 0 0 0
5 22 1 0 0 0 0
5 27 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 13 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 14 1 0 0 0 0
11 16 2 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 22 2 0 0 0 0
18 21 1 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 21 2 0 0 0 0
22 23 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
27 52 1 0 0 0 0
M CHG 2 1 -1 6 1
4. 国际命名与标识
4.1 IUPAC Name
(7R,13aS)-2,3,9,10-tetramethoxy-7-oxido-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium
4.2 InChl
InChI=1S/C21H25NO5/c1-24-18-6-5-13-9-17-15-11-20(26-3)19(25-2)10-14(15)7-8-22(17,23)12-16(13)21(18)27-4/h5-6,10-11,17H,7-9,12H2,1-4H3/t17-,22+/m0/s1
4.3 InChlKey
QYEMUDHNCZHUKC-HTAPYJJXSA-N
4.4 Canonical SMILES
COC1=C(C2=C(CC3C4=CC(=C(C=C4CC[N+]3(C2)[O-])OC)OC)C=C1)OC
4.5 lsomeric SMILES
COC1=C(C2=C(C[C@H]3C4=CC(=C(C=C4CC[N@+]3(C2)[O-])OC)OC)C=C1)OC
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
