3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 1 0 0 0 0 0999 V2000
3.6758 -1.7015 0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7833 1.9036 1.2773 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2841 -0.2666 -0.0079 N 0 3 2 0 0 0 0 0 0 0 0 0
1.7782 -0.1664 0.4893 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0618 -1.7212 -0.4352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2961 -1.6049 0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2380 0.7073 -1.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4498 -2.2169 -0.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6982 0.1439 1.0692 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 0.9205 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5595 1.3914 -1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7701 1.4486 -0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1196 0.1698 0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6424 1.3387 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9020 -0.9753 0.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9639 1.3626 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2235 -0.9513 0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7544 0.2177 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7515 0.1207 1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6454 -1.7664 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3261 -2.2768 0.4251 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1171 -2.1462 1.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5235 1.4658 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0513 0.1391 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5114 -3.3096 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7774 -1.8697 -1.7591 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3969 1.1380 1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5756 -0.5458 1.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7838 2.1941 -1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0102 2.2977 -0.7089 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 0.6929 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8822 -2.6416 -0.0963 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0691 2.2605 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5102 -1.8896 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8569 1.1255 1.8561 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3819 2.2766 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8404 -1.8416 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7845 0.2377 -0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 32 1 0 0 0 0
2 12 1 0 0 0 0
2 35 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 36 1 0 0 0 0
17 18 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
M CHG 1 3 1
4. 国际命名与标识
4.1 IUPAC Name
(1R,4R,8R)-4-benzyl-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-4-ium-1-ol
4.2 InChl
InChI=1S/C15H20NO2/c17-11-13-6-8-16(9-7-14(18)15(13)16)10-12-4-2-1-3-5-12/h1-6,14-15,17-18H,7-11H2/q+1/t14-,15-,16+/m1/s1
4.3 InChlKey
MPDVSGSUYGUBLA-OAGGEKHMSA-N
4.4 Canonical SMILES
C1C[N@@+]2(CC=C([C@@H]2[C@@H]1O)CO)CC3=CC=CC=C3
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
