3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 1 0 0 0 0 0999 V2000
0.8721 -1.1364 1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9742 -0.2175 2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1640 -0.4316 -0.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2304 0.4890 -0.7939 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2281 -0.8306 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1905 -0.5472 1.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6693 0.4865 0.4257 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1812 -1.3774 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0623 0.7356 0.6318 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8791 0.7061 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 -1.6093 0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1906 -1.6284 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0477 1.7145 -1.5596 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0667 -2.6650 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1485 1.5143 1.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 -2.8987 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5968 1.9023 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -3.4168 -0.9613 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7400 1.5763 -2.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5613 2.0136 -1.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8549 2.7159 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0609 2.9048 0.6930 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2084 -0.9444 1.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8169 1.4498 0.9875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0931 1.1974 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3807 -1.9118 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3279 -2.5051 1.6970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5240 2.5623 -1.0499 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.9849 -0.5557 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1647 0.1115 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8219 -3.0699 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2122 1.3849 1.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8548 -3.5511 0.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 2.0502 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8295 -4.4237 -1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3221 0.7473 -3.4944 H 1 0 0 0 0 0 0 0 0 0 0 0
4.8143 1.3976 -2.7905 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6231 2.4918 -3.5020 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0308 1.1665 -2.1825 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0766 2.2521 -0.7820 H 1 0 0 0 0 0 0 0 0 0 0 0
1.4182 2.8789 -2.3895 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.4569 3.5092 1.9907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5942 3.8457 0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 0.0897 2.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 6 1 0 0 0 0
2 44 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
4 30 1 0 0 0 0
5 7 1 0 0 0 0
5 8 2 0 0 0 0
5 11 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 23 1 0 0 0 0
7 10 1 0 0 0 0
7 15 2 0 0 0 0
8 14 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 17 2 0 0 0 0
11 16 2 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 28 1 0 0 0 0
14 18 2 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 22 1 0 0 0 0
17 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
21 42 1 0 0 0 0
22 43 1 0 0 0 0
M ISO 7 28 2 36 2 37 2 38 2 39 2 40 2 41 2
4. 国际命名与标识
4.1 IUPAC Name
1-(9H-carbazol-4-yloxy)-3-(1,1,1,2,3,3,3-heptadeuteriopropan-2-ylamino)propan-2-ol
4.2 InChl
InChI=1S/C18H22N2O2/c1-12(2)19-10-13(21)11-22-17-9-5-8-16-18(17)14-6-3-4-7-15(14)20-16/h3-9,12-13,19-21H,10-11H2,1-2H3/i1D3,2D3,12D
4.3 InChlKey
BQXQGZPYHWWCEB-QLWPOVNFSA-N
4.4 Canonical SMILES
CC(C)NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])[2H])NCC(COC1=CC=CC2=C1C3=CC=CC=C3N2)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
