3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
6.0295 -0.1274 -0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4380 -2.3789 0.0780 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9787 0.4766 0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1115 -2.0639 -0.5724 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0606 1.6594 0.4605 N 0 3 0 0 0 0 0 0 0 0 0 0
0.8729 2.7614 0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0625 2.7423 -0.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4026 0.4192 0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6988 1.3829 -0.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8672 0.2530 0.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3878 1.9112 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5245 -0.5971 -0.1593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3404 0.9307 0.2674 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8999 -0.3523 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0895 1.2481 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4901 -1.0067 0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6771 -0.0117 -0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8785 -1.1376 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7177 1.1954 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8480 -1.3511 -0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6484 0.1949 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 -1.0774 -0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5646 -0.2896 -1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -2.8591 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6122 0.9555 -1.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5374 -2.8780 0.5185 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 2.5998 1.8525 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3484 3.7189 0.7251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7733 3.5200 0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7478 2.9464 -1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6686 2.9182 0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 -1.5865 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7131 2.1301 -0.3239 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9014 -1.9119 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0691 2.1871 0.6234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5213 -2.3505 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2443 -3.8555 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9312 -2.9345 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5578 -2.2024 1.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3255 0.5793 -2.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1768 -1.2020 -2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6517 -0.3734 -1.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1634 1.9016 -1.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6690 1.1270 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5389 0.2150 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6867 -3.4125 0.9530 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2544 -3.6111 0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0302 -2.2700 1.2838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 18 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 27 1 0 0 0 0
6 28 1 0 0 0 0
7 9 1 0 0 0 0
7 29 1 0 0 0 0
7 30 1 0 0 0 0
8 10 1 0 0 0 0
8 12 2 0 0 0 0
9 10 1 0 0 0 0
9 15 2 0 0 0 0
10 16 2 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 17 1 0 0 0 0
15 33 1 0 0 0 0
16 18 1 0 0 0 0
16 34 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 1 0 0 0 0
20 36 1 0 0 0 0
21 22 2 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 37 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
2,3,10,11-tetramethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium
4.2 InChl
InChI=1S/C21H22NO4/c1-23-18-8-13-5-6-22-12-15-10-20(25-3)19(24-2)9-14(15)7-17(22)16(13)11-21(18)26-4/h7-12H,5-6H2,1-4H3/q+1
4.3 InChlKey
CLFBXKHKECKSQM-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)OC
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
