3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 50 0 1 0 0 0 0 0999 V2000
3.3723 0.7510 2.0380 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0400 1.6513 0.5485 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9389 2.9247 -0.4321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9387 1.8105 0.3168 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3816 -2.7126 -0.0204 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.1508 -1.2370 -0.1039 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8266 -0.6992 1.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4808 -0.4413 0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5466 -0.8937 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9479 -0.0813 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -3.0741 1.0964 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7995 -0.1945 -1.1506 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6610 -1.0780 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 -2.5418 0.8274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5302 0.9359 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -3.5461 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0610 0.5510 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8678 -0.3641 0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7637 0.3261 -2.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0949 -1.1925 -2.6702 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7297 1.6063 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8679 0.9731 0.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0108 1.0633 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8918 0.9673 -1.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6287 1.4488 1.9165 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3427 3.0469 -0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2253 -1.4854 1.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3583 0.0460 1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8698 -2.6916 2.0492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3318 -4.1642 1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2765 -2.7162 1.7169 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1136 -3.0926 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6507 1.4765 -0.6302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3907 -3.4736 0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4930 -3.3125 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5445 -4.5986 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7768 -0.8509 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6531 0.2432 -3.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8454 -1.7181 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6382 -0.9262 -3.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6495 1.3767 -2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4029 0.8705 2.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5355 2.4265 2.4031 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8697 3.3890 -1.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4660 3.7982 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 25 1 0 0 0 0
2 23 1 0 0 0 0
2 25 1 0 0 0 0
3 21 1 0 0 0 0
3 26 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 11 1 0 0 0 0
5 16 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 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
8 15 2 0 0 0 0
9 12 1 0 0 0 0
9 20 2 0 0 0 0
10 12 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 19 1 0 0 0 0
13 14 1 0 0 0 0
13 18 2 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 21 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 23 2 0 0 0 0
18 22 1 0 0 0 0
18 37 1 0 0 0 0
19 24 2 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 2 0 0 0 0
23 24 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(5S)-6-methyl-6'-methylidenespiro[7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinoline-5,7'-8H-cyclopenta[g][1,3]benzodioxole]
4.2 InChl
InChI=1S/C21H19NO4/c1-12-14-3-4-17-20(26-11-23-17)15(14)9-21(12)16-8-19-18(24-10-25-19)7-13(16)5-6-22(21)2/h3-4,7-8H,1,5-6,9-11H2,2H3/t21-/m0/s1
4.3 InChlKey
OQSIZYHRQJSBSK-NRFANRHFSA-N
4.4 Canonical SMILES
CN1CCC2=CC3=C(C=C2[C@@]14CC5=C(C4=C)C=CC6=C5OCO6)OCO3
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
