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
3.2090 2.1880 0.1462 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5928 -0.9943 1.8460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 0.0427 -0.6380 N 0 3 1 0 0 0 0 0 0 0 0 0
1.8996 0.2507 -0.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0157 1.3761 -1.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9589 1.5407 0.3087 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4076 -1.2590 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8463 2.3699 -0.3936 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4015 -0.2060 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4367 -1.1174 -0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6195 -1.9829 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7014 -1.3861 0.4830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8894 -0.1701 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5815 1.0331 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5805 -1.3402 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9648 1.0661 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9636 -1.3073 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6559 -0.1040 0.1257 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3004 0.5025 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0854 1.5638 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3200 1.3795 -2.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7801 1.4100 1.3795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5546 -1.0142 -2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5156 -1.8178 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2298 2.8633 0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2504 3.1560 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0843 -1.1678 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1228 0.5540 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7661 -3.0510 -0.9314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5231 -0.8272 0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9527 -2.4514 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1467 3.0547 0.5827 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0646 1.9510 0.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0689 -2.2951 0.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4500 -1.1807 2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5045 2.0019 0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5031 -2.2199 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7333 -0.0790 -0.0086 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
(1S,4S,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+/m0/s1
4.3 InChlKey
MPDVSGSUYGUBLA-ARFHVFGLSA-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
