3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 59 0 0 0 0 0 0 0999 V2000
-2.7284 -1.5960 -1.2445 S 0 0 0 0 0 0 0 0 0 0 0 0
1.2147 1.2008 0.2252 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1080 -1.2510 -0.7544 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6322 -0.5925 -2.9117 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6596 -0.4759 -0.0046 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5817 -1.0744 -2.4045 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1974 2.2301 0.5378 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 1.5467 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2797 0.1842 0.3797 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9435 0.0555 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3365 3.1303 -0.6965 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6566 3.0416 1.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1483 -0.8855 0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4195 -1.1337 -0.4286 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8513 -0.9433 1.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3743 0.7906 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6431 -2.0960 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2864 -2.2195 -0.5633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7637 -1.9484 1.7475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5578 1.9489 0.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -2.4330 3.1879 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2762 3.2836 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2230 -0.9442 -2.0992 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8747 -3.4605 3.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4863 4.4375 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0938 -0.7960 -3.7384 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3974 2.0245 0.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7023 1.5045 1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0398 3.9501 -0.5180 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6835 2.5589 -1.5649 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3666 3.5575 -0.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4818 2.3969 2.5849 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 3.8390 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6885 3.4913 1.4681 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1937 -0.7943 0.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8432 -1.4016 1.4841 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.8053 -0.1240 2.0974 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.5268 0.9980 -1.2576 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.3778 0.7519 0.2549 H 1 0 0 0 0 0 0 0 0 0 0 0
4.3037 -2.9522 -0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9149 -3.1726 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7786 -1.4772 1.6576 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.7765 -2.8237 1.0886 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3646 1.8176 1.4509 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5794 1.9882 -0.1149 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.9253 -2.8797 3.3166 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.8667 -1.5836 3.8778 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.2662 3.2477 0.6487 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.4299 3.4669 -0.8904 H 1 0 0 0 0 0 0 0 0 0 0 0
0.1311 -3.0381 3.4661 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.0118 -3.7899 4.5927 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.9383 -4.3406 2.9102 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5026 4.5240 0.3036 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.0200 5.3809 0.6240 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.3401 4.2994 1.8521 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5323 -1.7086 -4.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2950 -0.4574 -4.4037 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8549 -0.0118 -3.6784 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 23 1 0 0 0 0
4 23 2 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 23 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 9 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 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 17 2 0 0 0 0
13 35 1 0 0 0 0
14 18 2 0 0 0 0
15 19 1 0 0 0 0
15 36 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
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
M ISO 8 36 2 37 2 38 2 39 2 42 2 43 2 44 2 45 2
M ISO 8 46 2 47 2 48 2 49 2 50 2 51 2 52 2 53 2
M ISO 2 54 2 55 2
4. 国际命名与标识
4.1 IUPAC Name
(2,2-dimethyl-3H-1-benzofuran-7-yl) N-[bis(1,1,2,2,3,3,4,4,4-nonadeuteriobutyl)amino]sulfanyl-N-methylcarbamate
4.2 InChl
InChI=1S/C20H32N2O3S/c1-6-8-13-22(14-9-7-2)26-21(5)19(23)24-17-12-10-11-16-15-20(3,4)25-18(16)17/h10-12H,6-9,13-15H2,1-5H3/i1D3,2D3,6D2,7D2,8D2,9D2,13D2,14D2
4.3 InChlKey
JLQUFIHWVLZVTJ-UAIYZDRASA-N
4.4 Canonical SMILES
CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])N(C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H])SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C
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
