3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 1 0 0 0 0 0999 V2000
0.2744 -1.1569 0.8701 S 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -1.8405 2.0081 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5838 -3.2001 -1.8291 S 0 0 0 0 0 0 0 0 0 0 0 0
3.4343 -3.0092 -0.9559 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2178 0.7860 0.5651 S 0 0 0 0 0 0 0 0 0 0 0 0
1.4608 3.0803 -1.0709 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.5747 -1.6557 -0.2591 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4696 1.0404 0.9966 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6988 1.2845 1.0320 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3804 4.2607 -1.3862 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6408 1.7905 -0.3090 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5045 0.2900 1.7277 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8944 1.8076 -1.4776 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 3.5109 -1.5285 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4449 -2.6722 0.1122 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3461 -1.1742 1.1819 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4707 -2.2251 -0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5090 0.2924 1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5292 -3.7258 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4167 -1.2930 -0.3468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5786 -1.2123 -1.1663 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5500 2.4217 1.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7376 -0.5908 -0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4116 3.1906 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9976 -3.1507 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1870 -1.7275 1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8252 -3.0953 -1.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0433 -1.5071 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4781 0.6684 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4826 0.4016 2.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1385 -4.1599 0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0644 -4.5651 -0.8217 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 -0.7132 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3677 -0.8588 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9432 -2.0652 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1438 -0.4798 -1.8567 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5155 2.8202 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4873 2.5323 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1837 -1.3158 0.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4987 -0.2383 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4809 4.2479 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4414 2.7950 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1619 0.6958 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6952 5.1801 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
3 4 1 0 0 0 0
3 19 1 0 0 0 0
4 20 1 0 0 0 0
5 9 1 0 0 0 0
5 11 2 0 0 0 0
5 12 2 0 0 0 0
5 23 1 0 0 0 0
6 10 1 0 0 0 0
6 13 2 0 0 0 0
6 14 2 0 0 0 0
6 24 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
9 43 1 0 0 0 0
10 44 1 0 0 0 0
15 17 1 0 0 0 0
15 19 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
21 23 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
22 24 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[(3S,8R)-8-(2-sulfoethoxymethyl)-1,2,5,6-tetrathiocan-3-yl]methoxy]ethanesulfonic acid
4.2 InChl
InChI=1S/C10H20O8S6/c11-23(12,13)3-1-17-5-9-7-19-20-8-10(22-21-9)6-18-2-4-24(14,15)16/h9-10H,1-8H2,(H,11,12,13)(H,14,15,16)/t9-,10+
4.3 InChlKey
KQUKTPXDCNNGOC-AOOOYVTPSA-N
4.4 Canonical SMILES
C1[C@@H](SS[C@@H](CSS1)COCCS(=O)(=O)O)COCCS(=O)(=O)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
