3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 1 0 0 0 0 0999 V2000
-1.7423 -0.6119 0.7533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3734 -2.9700 -0.9288 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1976 1.8139 0.3503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2316 0.9425 0.3017 N 0 0 2 0 0 0 0 0 0 0 0 0
0.6272 -0.9754 0.2741 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5956 -1.4111 1.1438 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1876 0.4318 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9211 -1.0669 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9337 -2.8998 1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7253 -1.7576 -1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1731 0.5480 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2039 -0.5236 0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9157 1.5161 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0997 -3.3599 -0.4239 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3769 1.4110 -0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0548 -2.8011 -1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8697 1.7227 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2180 2.7212 -0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1577 2.8226 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6160 1.3726 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8257 3.0751 0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4233 -1.1863 2.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7858 -0.5486 2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 -2.1206 1.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1294 -3.4792 1.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8618 -3.1014 1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4568 -1.4366 -1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0168 -0.8140 1.1380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4159 -1.0312 -0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0600 -4.4549 -0.4462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7058 2.4171 -1.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4980 0.7928 -1.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0702 -3.2758 -2.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7387 3.5986 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6089 3.7917 -0.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0237 0.9517 -0.8636 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6776 2.4653 0.0051 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2641 1.0747 0.8947 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.4646 -3.3374 -1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4165 3.8558 0.7602 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.7771 3.3513 -0.9485 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.8842 2.9637 0.3665 H 1 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 14 1 0 0 0 0
2 39 1 0 0 0 0
3 17 1 0 0 0 0
3 21 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 20 1 0 0 0 0
5 6 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
6 9 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
7 13 2 0 0 0 0
8 12 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 16 2 0 0 0 0
10 27 1 0 0 0 0
11 17 2 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
18 19 2 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
20 38 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
M ISO 6 36 2 37 2 38 2 40 2 41 2 42 2
4. 国际命名与标识
4.1 IUPAC Name
(1S,12S,14R)-9-(trideuteriomethoxy)-4-(trideuteriomethyl)-11-oxa-4-azatetracyclo[8.6.1.01,12.06,17]heptadeca-6(17),7,9,15-tetraen-14-ol
4.2 InChl
InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1/i1D3,2D3
4.3 InChlKey
ASUTZQLVASHGKV-BQBSLYESSA-N
4.4 Canonical SMILES
CN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])N1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC([2H])([2H])[2H])O
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
