3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
5.1998 3.9551 0.1179 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1451 3.9880 -0.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7198 0.3821 0.1648 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 0.4085 -0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 -2.7604 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6230 2.5869 0.1785 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5879 2.6261 -0.1798 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2546 -1.8994 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2842 -1.9224 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3386 3.2644 -1.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2938 3.2999 1.1290 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0660 -3.7334 -1.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0692 -3.7303 1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 1.6585 0.7973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 1.6832 -0.7981 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4684 -1.0106 1.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4853 -1.0312 -1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2053 -2.0213 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2366 -2.0303 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5833 -0.3656 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5908 -0.3553 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6328 -0.2437 1.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 -0.2476 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3696 -1.2544 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3898 -1.2467 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6496 2.3761 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6175 2.4299 -0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1779 3.5329 -1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4332 3.0077 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1291 3.5807 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3922 3.0305 1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7815 -4.4294 -1.2172 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9787 -4.3435 -1.2247 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.0539 -3.2025 -2.1906 H 1 0 0 0 0 0 0 0 0 0 0 0
1.0066 -4.3000 1.1979 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.7507 -4.4587 1.2530 H 1 0 0 0 0 0 0 0 0 0 0 0
0.0611 -3.1941 2.1914 H 1 0 0 0 0 0 0 0 0 0 0 0
3.6327 2.0939 0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8649 1.5451 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6049 2.1043 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 1.5727 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7412 -0.9021 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7587 -0.9315 -1.9000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0922 -2.6919 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1302 -2.7067 1.8101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7728 0.4146 1.9909 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7691 0.4122 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1068 -1.3522 -1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1286 -1.3343 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 10 1 0 0 0 0
2 7 1 0 0 0 0
2 11 1 0 0 0 0
3 14 1 0 0 0 0
3 20 1 0 0 0 0
4 15 1 0 0 0 0
4 21 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 10 1 0 0 0 0
6 14 1 0 0 0 0
6 26 1 0 0 0 0
7 11 1 0 0 0 0
7 15 1 0 0 0 0
7 27 1 0 0 0 0
8 16 2 0 0 0 0
8 18 1 0 0 0 0
9 17 2 0 0 0 0
9 19 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 42 1 0 0 0 0
17 23 1 0 0 0 0
17 43 1 0 0 0 0
18 24 2 0 0 0 0
18 44 1 0 0 0 0
19 25 2 0 0 0 0
19 45 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
21 25 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
M ISO 6 32 2 33 2 34 2 35 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
2-[[4-[1,1,1,3,3,3-hexadeuterio-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]methyl]oxirane
4.2 InChl
InChI=1S/C21H24O4/c1-21(2,15-3-7-17(8-4-15)22-11-19-13-24-19)16-5-9-18(10-6-16)23-12-20-14-25-20/h3-10,19-20H,11-14H2,1-2H3/i1D3,2D3
4.3 InChlKey
LCFVJGUPQDGYKZ-WFGJKAKNSA-N
4.4 Canonical SMILES
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4
4.5 lsomeric SMILES
[2H]C([2H])([2H])C(C1=CC=C(C=C1)OCC2CO2)(C3=CC=C(C=C3)OCC4CO4)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
