3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-3.7336 0.6141 -1.4089 S 0 0 0 0 0 0 0 0 0 0 0 0
3.7752 1.4557 -0.3488 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7826 -0.8437 1.5043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8820 -1.7615 -0.3149 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6747 -0.4977 0.1232 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9905 -0.8579 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1699 0.0808 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4094 1.0060 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5129 -1.3075 -0.4577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6267 1.8205 0.4110 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7955 -0.9654 0.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2794 -0.1176 -1.2849 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7785 -0.1990 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 -1.4428 0.3341 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4981 0.0230 0.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2519 -2.3538 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6521 0.9491 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9820 2.2191 0.5816 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0587 2.1784 -0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2738 -1.8961 -0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8105 -0.7943 -1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 1.3309 0.6343 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 1.2477 -1.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7149 -2.3800 -0.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4189 -1.1190 -1.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4355 2.8820 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8327 1.7255 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0001 0.0957 0.0949 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7116 -1.1536 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6473 -1.1489 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9190 0.1323 -2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1255 0.5517 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1444 -1.2287 1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6181 0.4791 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0718 -0.0363 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9765 -1.7947 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6749 -2.7536 -0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0580 -1.6532 1.4093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2198 -2.0997 0.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0399 -3.4013 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3612 -2.2893 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5395 0.7545 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1540 3.1168 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2897 2.9927 -1.4654 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 36 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 37 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 2 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 19 2 0 0 0 0
18 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S)-2,2-dimethyl-4-[2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl]oxan-4-ol
4.2 InChl
InChI=1S/C15H25NO2S/c1-12(13-5-4-10-19-13)16-8-6-15(17)7-9-18-14(2,3)11-15/h4-5,10,12,16-17H,6-9,11H2,1-3H3/t12-,15+/m1/s1
4.3 InChlKey
MZPCNGTVMWCXKX-DOMZBBRYSA-N
4.4 Canonical SMILES
C[C@H](C1=CC=CS1)NCC[C@@]2(CCOC(C2)(C)C)O
4.5 lsomeric SMILES
-
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
