3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-6.1753 -0.7519 -0.2236 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4308 -2.8581 0.2587 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7577 0.7263 0.1228 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0744 -1.9085 -0.4336 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2301 1.5040 0.3771 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.2402 2.5561 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4233 2.3950 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6034 0.2159 0.1233 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9617 0.9998 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 -0.0574 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0756 1.8539 0.4363 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3941 -0.7480 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0960 0.9285 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7485 -0.4025 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3389 0.7595 -0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5846 -1.3522 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8358 -0.5331 -0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9600 -1.5874 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4509 1.2945 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7657 -1.3473 -0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4509 0.3471 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 -0.9730 -0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0020 0.3861 -0.4622 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3601 1.1729 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5563 -2.6204 0.7044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 3.5417 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5184 2.4387 1.7116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1216 2.5574 -1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1868 3.1386 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2836 2.8944 0.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 -1.7756 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9677 1.6250 -0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9343 -2.2036 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7305 2.3241 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5113 -2.3830 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3994 -2.8377 0.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7770 0.8532 -1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9567 1.0993 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0353 0.0275 -0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3423 0.3797 -1.8444 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4013 1.4325 -0.8806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8466 2.0627 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3240 -3.3231 0.3691 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7455 -3.1858 1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 -1.9324 1.4285 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 36 1 0 0 0 0
3 21 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 25 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 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 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 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 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 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 22 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 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
M CHG 1 5 1
4. 国际命名与标识
4.1 IUPAC Name
3,10,11-trimethoxy-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-2-ol
4.2 InChl
InChI=1S/C20H19NO4/c1-23-18-7-12-4-5-21-11-14-9-20(25-3)19(24-2)8-13(14)6-16(21)15(12)10-17(18)22/h6-11H,4-5H2,1-3H3/p+1
4.3 InChlKey
VYHHIAOOSMWHKX-UHFFFAOYSA-O
4.4 Canonical SMILES
COC1=C(C=C2C(=C1)CC[N+]3=CC4=CC(=C(C=C4C=C23)OC)OC)O
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
