3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 62 0 1 0 0 0 0 0999 V2000
-2.8437 5.1426 -0.3158 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 -2.2877 -1.4947 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2958 1.2968 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3886 -1.1829 1.4848 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7956 0.9503 0.8242 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3399 -1.6854 0.1494 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3327 -1.4907 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2630 -0.6903 1.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4262 -2.9017 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9346 -1.2107 -1.8265 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -1.2805 2.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4033 -2.6797 2.1342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1622 0.7085 0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5229 -4.1712 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3805 -1.0135 -0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9433 -1.3503 -0.9083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5918 -0.0068 0.4446 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2541 -1.9792 -1.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3184 1.4729 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9088 1.2969 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3692 -2.4198 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1725 -0.5952 -1.7923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0246 -2.7344 -0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8279 -0.9096 -1.9892 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2212 2.8256 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8115 2.6495 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9678 3.4139 0.1002 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0318 -0.0016 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0093 2.1957 1.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7033 3.5609 0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9652 5.0777 -1.9027 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -0.6673 -1.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7455 -2.3834 -1.7652 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5759 -0.2558 -1.4406 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9892 -1.1332 -2.9189 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2573 -0.7655 3.2828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4551 -3.4398 2.9013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4598 -4.2240 -0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6846 -4.2968 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5073 -5.0260 0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8021 -0.6153 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9326 -1.9421 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9508 -0.2515 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3029 1.0290 0.7223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9968 0.7187 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9582 -3.0141 0.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6091 0.2372 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5817 -3.5674 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 -0.3160 -2.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1333 3.4053 0.1504 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8239 3.0882 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1337 1.8401 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8523 2.2777 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 4.2768 1.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8570 3.5055 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5584 3.9375 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3186 -1.1725 1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9046 6.0865 -2.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5027 4.4392 -2.6092 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9495 4.6970 -1.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 31 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 29 1 0 0 0 0
4 28 1 0 0 0 0
4 57 1 0 0 0 0
5 28 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 11 2 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
9 14 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
17 28 1 0 0 0 0
17 43 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 25 1 0 0 0 0
19 44 1 0 0 0 0
20 26 2 0 0 0 0
20 45 1 0 0 0 0
21 23 1 0 0 0 0
21 46 1 0 0 0 0
22 24 2 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 27 2 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
31 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-ethoxy-3-[4-[2-[2-methyl-5-(4-methylsulfanylphenyl)pyrrol-1-yl]ethoxy]phenyl]propanoic acid
4.2 InChl
InChI=1S/C25H29NO4S/c1-4-29-24(25(27)28)17-19-6-10-21(11-7-19)30-16-15-26-18(2)5-14-23(26)20-8-12-22(31-3)13-9-20/h5-14,24H,4,15-17H2,1-3H3,(H,27,28)/t24-/m0/s1
4.3 InChlKey
MRWFZSLZNUJVQW-DEOSSOPVSA-N
4.4 Canonical SMILES
CCOC(CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)O
4.5 lsomeric SMILES
CCO[C@@H](CC1=CC=C(C=C1)OCCN2C(=CC=C2C3=CC=C(C=C3)SC)C)C(=O)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
