3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 55 0 1 0 0 0 0 0999 V2000
2.0283 -3.9002 0.7377 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.7042 -0.1637 -1.8060 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.4959 -0.4235 -0.3253 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5898 1.5983 2.0707 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0097 3.5763 0.5061 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5955 2.5947 -0.3116 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7347 1.8481 -0.4448 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2631 1.3231 0.8426 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4779 2.2448 0.7300 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6942 -0.1496 0.8271 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3945 1.8329 -0.4239 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7040 0.3343 -0.3583 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5046 -1.0888 0.7957 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5825 -1.0120 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3316 -2.0292 1.8113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5127 -1.8753 -0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2366 -2.8925 1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4776 -1.7620 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -2.8156 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8680 -1.9163 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6153 -0.7967 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4071 0.5770 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8719 -1.2815 -0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4554 1.4657 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9203 -0.3929 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7120 0.9807 -0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7249 1.4458 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3060 2.6781 1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5634 1.5549 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0318 2.2743 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2906 -0.3710 1.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9186 2.0973 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3048 0.1081 0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7252 -0.2919 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2002 1.3977 2.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5248 3.5889 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0410 -2.1009 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0388 2.3381 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1158 -3.6197 2.5824 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9445 -1.4277 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8679 -2.7428 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8957 -2.4147 -1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3177 -2.0444 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5190 -2.3923 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 0.9705 -1.5655 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0607 -2.3477 -0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2876 2.5347 -1.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8904 -0.8128 -0.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5168 0.8958 -0.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3008 0.8171 1.2935 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7443 3.3461 0.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5231 3.2462 1.6738 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0784 2.4067 1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 12 1 0 0 0 0
2 20 1 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
4 8 1 0 0 0 0
4 35 1 0 0 0 0
5 9 1 0 0 0 0
5 36 1 0 0 0 0
6 11 1 0 0 0 0
6 38 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 10 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
10 13 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 37 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 21 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
27 28 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H25ClO5S/c1-3-26-15-7-4-12(5-8-15)10-14-11-13(6-9-16(14)22)20-18(24)17(23)19(25)21(27-20)28-2/h4-9,11,17-21,23-25H,3,10H2,1-2H3/t17-,18-,19+,20+,21-/m1/s1
4.3 InChlKey
QKDRXGFQVGOQKS-CRSSMBPESA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)SC)O)O)O)Cl
4.5 lsomeric SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)SC)O)O)O)Cl
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
