3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 67 0 1 0 0 0 0 0999 V2000
-0.4420 -0.0080 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0554 0.2144 1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9647 -0.4974 0.1596 N 0 3 0 0 0 0 0 0 0 0 0 0
-2.0603 -1.0761 0.5719 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5614 -1.1180 0.9471 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8432 -0.2032 -0.6694 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3852 -2.4334 0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0924 -2.2248 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3135 -1.2030 -1.1216 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4672 -1.7569 -0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5410 1.1195 -0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 -1.8816 2.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4478 -0.1100 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2256 0.1303 1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5985 1.2383 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6390 1.4003 0.2382 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4221 1.6400 1.4035 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3083 -0.1162 -1.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8959 2.0208 1.4130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0285 -1.7925 -2.4985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8698 -2.0229 0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7403 -0.8144 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9168 -1.7276 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1851 2.2352 -1.2551 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8994 -0.5001 -1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2518 2.4635 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8444 3.4542 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8743 3.5696 -0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5264 -0.5917 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -0.6632 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8725 -2.9814 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4589 -3.0585 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5851 -1.8648 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5615 -3.1869 -0.2316 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1714 -2.7914 -0.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4014 -1.2082 -1.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7405 -1.6792 2.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6485 -2.9630 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0319 -1.5496 3.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9145 -0.5343 -0.7179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8943 -0.5800 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6500 -0.3252 2.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1662 -0.1400 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3135 1.8683 -0.6973 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7088 1.6215 0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9449 2.0295 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9178 2.1246 0.5600 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4131 0.9611 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8542 -0.6292 -1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3532 1.6848 2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 3.1114 1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6404 -2.6211 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 -2.1721 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -1.0281 -3.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8249 -2.3235 0.4074 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3170 -2.4796 -0.5955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4271 -2.3232 1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1171 -2.4047 1.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2608 -0.7242 0.5815 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5476 -2.0687 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3890 2.1646 -1.9922 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0637 2.5601 1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5547 4.3121 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3873 4.5180 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 15 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 29 1 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
6 11 1 0 0 0 0
6 30 1 0 0 0 0
7 8 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 9 1 0 0 0 0
8 33 1 0 0 0 0
8 34 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 24 2 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 26 2 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 25 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 25 3 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 27 1 0 0 0 0
24 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
27 28 2 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
M CHG 1 3 1
4. 国际命名与标识
4.1 IUPAC Name
1-[3-[(2R,4aS,5S,10bS)-5-ethyl-2,5-dimethyl-3,4,4a,10b-tetrahydropyrano[3,2-c]chromen-2-yl]prop-2-ynyl]-1-methylpiperidin-1-ium
4.2 InChl
InChI=1S/C25H36NO2/c1-5-25(3)21-14-16-24(2,15-11-19-26(4)17-9-6-10-18-26)28-23(21)20-12-7-8-13-22(20)27-25/h7-8,12-13,21,23H,5-6,9-10,14,16-19H2,1-4H3/q+1/t21-,23+,24-,25-/m0/s1
4.3 InChlKey
RMPGUSXNDYXSIL-VHXCZSFDSA-N
4.4 Canonical SMILES
CC[C@]1([C@H]2CC[C@](O[C@@H]2C3=CC=CC=C3O1)(C)C#CC[N+]4(CCCCC4)C)C
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
