3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
3.1012 2.0856 -0.5306 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0606 2.2348 -0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3503 -0.1115 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 -1.3371 -0.0949 N 0 0 2 0 0 0 0 0 0 0 0 0
0.2883 -0.1001 -0.5820 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1722 -0.2547 0.0775 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3537 -1.3911 -0.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9953 1.1101 0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -2.5298 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2182 -0.0907 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4860 1.0712 -0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6051 -0.2721 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1316 -2.5749 0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8911 -1.2844 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5892 0.5100 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 1.0798 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2761 -1.2749 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6598 -0.0425 1.8637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9826 0.4880 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3586 1.0776 -0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0061 -0.0973 0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2082 3.0633 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9343 -1.3590 0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 -0.0434 -1.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1492 -0.3914 1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4086 -1.3526 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8014 -2.3431 -0.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8405 1.1396 1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6221 2.0517 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7730 -3.4416 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1055 -2.5344 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 -1.3111 -0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6358 0.1267 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9966 -2.7735 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7133 -3.4031 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2825 1.5596 0.5032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5042 2.0083 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7244 -2.2247 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4801 0.4251 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 0.1636 2.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8305 -1.1244 1.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9589 0.9148 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6900 1.0774 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3708 -0.5338 -0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 2.5288 1.5186 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7946 3.9418 0.4417 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.2298 3.3965 1.0848 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.0065 -1.1840 0.8198 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.5456 -1.7174 1.6414 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8343 -2.1044 -0.1143 H 1 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 22 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 9 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 11 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 16 2 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 36 1 0 0 0 0
16 20 1 0 0 0 0
16 37 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 2 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
M ISO 6 45 2 46 2 47 2 48 2 49 2 50 2
4. 国际命名与标识
4.1 IUPAC Name
(3R,11bR)-3-(2-methylpropyl)-9,10-bis(trideuteriomethoxy)-1,3,4,6,7,11b-hexahydrobenzo[a]quinolizin-2-one
4.2 InChl
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m1/s1/i3D3,4D3
4.3 InChlKey
MKJIEFSOBYUXJB-VFJJUKLQSA-N
4.4 Canonical SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1=O)OC)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])OC1=C(C=C2[C@H]3CC(=O)[C@@H](CN3CCC2=C1)CC(C)C)OC([2H])([2H])[2H]
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
