3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 0 0 0 0 0 0999 V2000
-2.0182 -0.3440 -0.6312 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.3878 -0.9216 -1.3976 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6424 -2.0809 0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8837 -0.0245 -1.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6016 0.0013 0.0749 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9580 0.3558 3.0113 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3129 -0.8140 -0.4722 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9323 0.6571 -0.3288 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1179 -1.6235 -0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7120 0.8248 0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8914 -1.4285 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3072 0.4642 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8774 1.5805 0.8380 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8800 0.7998 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4713 1.7748 0.7145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 0.6554 -0.4044 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4962 0.4672 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9104 0.3354 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6219 -0.8220 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 1.3680 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9569 -0.9468 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5804 0.0857 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8689 1.2431 -1.0121 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1975 0.4059 1.8768 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9327 -3.0889 1.0373 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4466 1.0754 -1.7884 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6577 -1.2030 0.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7291 1.0823 -1.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7804 1.2246 0.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3823 -2.6867 -1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8804 -1.3277 -2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4696 1.8929 0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9512 0.5369 1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0723 -2.0036 -0.5213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0789 -1.8616 0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6091 -1.8648 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5094 2.2385 1.4197 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9322 2.5949 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7142 0.6611 -1.4682 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0883 -1.5981 0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9960 2.2791 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2881 2.0849 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6180 -2.7362 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 -3.4904 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6301 -3.9166 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9457 1.2323 -2.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4687 1.9837 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4871 0.8167 -2.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 7 1 0 0 0 0
2 36 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 22 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
6 24 3 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 13 2 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 38 1 0 0 0 0
16 17 2 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 24 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 23 2 0 0 0 0
20 41 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-2-(3,4-dimethoxyphenyl)-3-[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]prop-2-enenitrile
4.2 InChl
InChI=1S/C20H22N2O3S/c1-24-18-5-3-14(12-19(18)25-2)15(13-21)11-17-4-6-20(26-17)22-9-7-16(23)8-10-22/h3-6,11-12,16,23H,7-10H2,1-2H3/b15-11+
4.3 InChlKey
NOGGBVNCVONHHC-RVDMUPIBSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=CC2=CC=C(S2)N3CCC(CC3)O)C#N)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C(=C/C2=CC=C(S2)N3CCC(CC3)O)/C#N)OC
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
