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
0.2236 -1.2891 -1.6517 O 0 5 0 0 0 0 0 0 0 0 0 0
4.5255 -1.6212 0.1143 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5674 2.3706 0.7208 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0364 0.1202 0.0181 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0618 0.6501 -0.1426 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -1.3999 -0.2808 N 0 3 1 0 0 0 0 0 0 0 0 0
-0.3500 -0.1647 0.3959 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5309 -2.6232 0.1371 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6907 -1.5524 0.1727 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4051 1.0967 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -0.0803 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9698 -2.5494 -0.3507 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5177 -0.3092 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 -1.2261 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9076 0.9516 -0.0798 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5507 1.1164 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -0.4050 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 -1.1385 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7086 2.0953 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9427 1.1894 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6789 0.0635 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7025 0.7396 -0.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0990 1.9892 -0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8319 -2.0650 1.4331 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7787 3.2540 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7137 -1.0819 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7901 1.8694 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1429 -0.3190 1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0179 -3.4934 -0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4794 -2.6701 1.2315 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6549 -1.8355 1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0911 -2.3815 -0.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0895 1.3609 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1521 1.9413 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0033 -2.7090 -1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5374 -3.3620 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0064 2.0099 0.8316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5435 -2.0518 -0.4162 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2490 3.0769 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6435 2.9212 -0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2475 -3.0742 1.3663 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9343 -2.0990 2.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5799 -1.4105 1.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8222 3.5558 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4079 2.7802 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2905 4.1463 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4354 -1.4152 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5760 -1.8653 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7841 -0.8524 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8541 1.6111 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6197 2.5352 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5883 2.3590 -1.2327 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
(7S,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-JTSKRJEESA-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
