3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-2.6709 -1.2611 0.0491 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9042 -3.2409 0.0896 S 0 0 0 0 0 0 0 0 0 0 0 0
3.5387 0.4384 0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 1.8847 0.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1375 -1.9069 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
10.6104 0.1553 0.5718 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1294 -0.4551 0.1018 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5618 -0.3856 0.0408 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2010 0.3209 -0.9779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3903 0.7328 0.2236 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9428 0.4168 0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3157 -1.0371 1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3958 -1.6450 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 1.1080 0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9919 1.3427 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5941 0.3760 -1.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4187 1.0275 -2.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1956 0.6565 0.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7089 -0.9820 0.9742 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2206 0.4502 -0.7808 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6752 0.1641 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 1.1063 -0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0920 0.8839 1.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3480 -0.2755 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 0.8805 -0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 0.6581 1.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5030 1.1512 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1997 -1.0883 -0.8689 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3800 -0.3664 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8555 0.8859 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5522 -1.3536 -0.6538 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7903 -0.6421 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8408 -1.5656 1.8390 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2681 2.3892 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1056 0.9249 -1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2287 2.0669 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9857 1.0436 -2.9761 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4770 0.5249 -2.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 1.4339 -1.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8123 -0.3183 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2960 -1.4826 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3220 1.2810 -1.7428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4607 0.8824 2.5519 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4327 -0.2308 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0464 0.8975 -1.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 0.4844 2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1046 2.1301 0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5663 -1.8678 -1.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4836 1.6684 0.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9189 -2.3419 -0.9161 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0900 -2.0830 -0.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 20 1 0 0 0 0
4 10 2 0 0 0 0
5 32 1 0 0 0 0
5 51 1 0 0 0 0
6 32 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 16 2 0 0 0 0
9 17 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 0 0 0 0
12 19 1 0 0 0 0
12 33 1 0 0 0 0
14 15 1 0 0 0 0
14 22 2 0 0 0 0
14 23 1 0 0 0 0
15 34 1 0 0 0 0
16 24 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 24 2 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 27 2 0 0 0 0
21 28 1 0 0 0 0
22 25 1 0 0 0 0
22 42 1 0 0 0 0
23 26 2 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
26 46 1 0 0 0 0
27 30 1 0 0 0 0
27 47 1 0 0 0 0
28 31 2 0 0 0 0
28 48 1 0 0 0 0
29 30 2 0 0 0 0
29 31 1 0 0 0 0
29 32 1 0 0 0 0
30 49 1 0 0 0 0
31 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[4-[(Z)-[3-(2-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
4.2 InChl
InChI=1S/C25H19NO4S2/c1-16-4-2-3-5-21(16)26-23(27)22(32-25(26)31)14-17-8-12-20(13-9-17)30-15-18-6-10-19(11-7-18)24(28)29/h2-14H,15H2,1H3,(H,28,29)/b22-14-
4.3 InChlKey
JZFBPGPPIJBVMI-HMAPJEAMSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1N2C(=O)C(=CC3=CC=C(C=C3)OCC4=CC=C(C=C4)C(=O)O)SC2=S
4.5 lsomeric SMILES
CC1=CC=CC=C1N2C(=O)/C(=C/C3=CC=C(C=C3)OCC4=CC=C(C=C4)C(=O)O)/SC2=S
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
