3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
-2.4989 -3.2396 -0.8526 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0260 -1.1381 0.9191 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4129 1.0797 0.8736 N 0 3 1 0 0 0 0 0 0 0 0 0
1.6169 1.2237 -1.3634 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2576 -0.3865 1.4125 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8376 0.9368 -0.6044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2213 -1.2646 0.4625 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9436 -0.3832 -0.6740 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9664 0.5180 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9119 1.5216 0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3030 -0.7453 1.4799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7762 0.6041 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6366 0.7408 -0.5629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6877 2.1185 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1840 -0.0851 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5233 -2.4569 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5849 -0.1041 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1132 0.6551 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8296 0.7183 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6763 -0.7349 0.8133 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9737 -0.2642 -0.7240 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1179 0.9279 -1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9671 -0.5302 0.3134 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1820 0.2881 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -0.3912 2.4292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8198 2.0094 -0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0162 -1.6673 1.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5309 -1.0078 -1.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4950 1.3661 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5515 -0.0865 -2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9376 2.5350 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2230 1.5393 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4584 -1.8274 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -0.3938 2.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3766 1.9006 1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8303 3.1013 1.2854 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 2.0918 2.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -3.0981 0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7739 -2.1471 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4925 1.8418 -2.1539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6209 1.4198 0.6578 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1323 -3.5535 -0.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5108 -1.3732 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9421 -0.3740 -0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5620 -1.2722 -0.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1577 0.1521 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2895 1.5658 -2.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1916 0.4374 -1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 -1.6666 1.6679 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 42 1 0 0 0 0
2 23 1 0 0 0 0
2 49 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
4 40 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 25 1 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 15 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 18 2 0 0 0 0
13 15 2 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 24 1 0 0 0 0
24 48 1 0 0 0 0
M CHG 1 3 1
4. 国际命名与标识
4.1 IUPAC Name
(1S,13R,14S,15E)-15-ethylidene-13-(hydroxymethyl)-17-methyl-3-aza-17-azoniapentacyclo[12.3.1.02,10.04,9.012,17]octadeca-2(10),4(9),5,7-tetraen-7-ol
4.2 InChl
InChI=1S/C20H24N2O2/c1-3-11-9-22(2)18-8-15-14-6-12(24)4-5-17(14)21-20(15)19(22)7-13(11)16(18)10-23/h3-6,13,16,18-19,21,23H,7-10H2,1-2H3/p+1/b11-3-/t13-,16-,18?,19+,22?/m1/s1
4.3 InChlKey
DOTYYDUNWITJSJ-SYMHJQAPSA-O
4.4 Canonical SMILES
CC=C1C[N+]2(C3CC1C(C2CC4=C3NC5=C4C=C(C=C5)O)CO)C
4.5 lsomeric SMILES
C/C=C\1/C[N+]2([C@H]3C[C@H]1[C@H](C2CC4=C3NC5=C4C=C(C=C5)O)CO)C
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
