3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 54 0 1 0 0 0 0 0999 V2000
-2.7691 2.8461 0.5219 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3224 1.9236 -0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2851 -0.5894 0.2433 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1269 -0.9287 -0.0899 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.1541 0.4709 0.1470 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3076 0.2090 -0.5782 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3329 1.7129 -0.2225 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5348 -0.7851 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8488 1.4939 0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6179 0.6092 -0.2799 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -2.2047 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1884 0.0095 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7675 -2.4488 0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6946 -1.2712 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4704 -0.6183 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1006 1.0665 -0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0701 -1.4559 0.1714 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4991 -0.9025 1.5727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8971 -0.4143 -0.4448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4695 0.8713 -0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9534 -0.3872 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5950 2.7046 0.7192 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6961 -1.9113 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1230 0.3769 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4269 0.2948 -1.6686 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4609 1.9424 -1.2876 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0616 -1.6730 -0.1224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6361 -0.7619 -1.5774 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6898 1.4634 1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3055 2.3815 -0.2631 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0527 1.4994 0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6653 0.7822 -1.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 -2.2097 -1.6575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2461 -3.0366 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2234 -3.3391 -0.3464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 -2.6505 1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0939 -1.5068 -0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7563 2.0559 -0.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2393 3.6092 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3867 -2.4628 0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2020 -1.7115 1.8004 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5197 -1.2188 1.9431 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.8114 -0.0182 2.1383 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.9011 -0.2477 -1.5274 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.5149 -1.2958 -0.2425 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.3733 0.4487 0.0331 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2934 3.4988 0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0560 2.0891 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6756 3.1630 1.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7834 -1.8872 0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4866 -2.6223 -0.2183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2716 -2.2292 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 39 1 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 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
5 7 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 9 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
8 27 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 15 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 16 2 0 0 0 0
13 14 1 0 0 0 0
13 35 1 0 0 0 0
13 36 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 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 21 2 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
M ISO 6 41 2 42 2 43 2 44 2 45 2 46 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3S,11bS)-9,10-dimethoxy-3-[3,3,3-trideuterio-2-(trideuteriomethyl)propyl]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
4.2 InChl
InChI=1S/C19H29NO3/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/h8-9,12,14,16-17,21H,5-7,10-11H2,1-4H3/t14-,16-,17-/m0/s1/i1D3,2D3
4.3 InChlKey
WEQLWGNDNRARGE-VJWKIOKKSA-N
4.4 Canonical SMILES
CC(C)CC1CN2CCC3=CC(=C(C=C3C2CC1O)OC)OC
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1O)OC)OC)C([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
