3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 46 0 0 0 0 0 0 0999 V2000
3.9536 2.4708 0.8848 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8146 2.5269 -1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0336 -2.0182 -0.0524 N 0 3 0 0 0 0 0 0 0 0 0 0
-1.9560 1.0825 -0.3490 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5792 -0.9660 0.2362 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3786 -2.3913 0.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4960 -0.1779 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1473 -2.9471 -0.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1280 -0.6635 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7472 -0.1626 0.1629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3283 1.1194 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9864 0.1763 -0.1436 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2706 -2.5628 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2729 -0.3701 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4180 -1.7681 -0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1209 -0.3912 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 2.1837 -0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4210 0.4395 -0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7045 -2.3301 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0238 0.6650 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5788 1.9315 -0.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6939 -0.1307 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8355 -1.5140 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3509 1.8965 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9500 3.9015 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2589 -2.9916 0.3438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2271 -2.4622 1.6804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8634 -3.9129 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3406 -3.0767 -1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3856 1.8738 -0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8318 1.2512 -0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3167 -3.6461 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4830 -1.3730 0.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8763 3.1710 -0.6668 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8359 -3.4091 0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0844 0.4936 0.3750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2976 2.7375 -0.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5865 0.4897 -0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8260 -1.9587 -0.0156 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4615 4.2098 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9221 4.2752 0.9650 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4878 4.3119 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 25 1 0 0 0 0
2 24 2 0 0 0 0
3 8 1 0 0 0 0
3 9 2 0 0 0 0
3 13 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 10 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
10 11 1 0 0 0 0
10 16 2 0 0 0 0
11 17 2 0 0 0 0
12 14 2 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
16 33 1 0 0 0 0
17 21 1 0 0 0 0
17 34 1 0 0 0 0
18 22 2 0 0 0 0
18 24 1 0 0 0 0
19 23 2 0 0 0 0
19 35 1 0 0 0 0
20 21 2 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
25 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
M CHG 1 3 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 11,12-dihydro-3H-yohimban-13-ium-19-carboxylate
4.2 InChl
InChI=1S/C21H16N2O2/c1-25-21(24)16-7-4-5-13-12-23-10-9-15-14-6-2-3-8-18(14)22-20(15)19(23)11-17(13)16/h2-8,11-12H,9-10H2,1H3/p+1
4.3 InChlKey
GUWPRYQDNUTDDR-UHFFFAOYSA-O
4.4 Canonical SMILES
COC(=O)C1=CC=CC2=C[N+]3=C(C=C21)C4=C(CC3)C5=CC=CC=C5N4
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
