3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 59 0 1 0 0 0 0 0999 V2000
-3.5940 -1.0075 1.0300 S 0 0 0 0 0 0 0 0 0 0 0 0
4.2190 -0.3926 0.5080 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5521 1.2931 -2.2937 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9301 3.4710 -0.8824 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3980 2.5419 0.2808 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3770 -1.3641 1.9011 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1194 1.1971 -0.9874 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3496 2.1055 -0.9107 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5005 -0.2677 -0.7235 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1624 1.8353 0.3553 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4451 0.3398 0.5103 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2806 -1.1640 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1594 0.0328 1.8225 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2962 -0.9125 0.3185 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1418 -2.2389 -1.5153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1730 -1.7359 0.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0342 -2.8107 -0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0185 -3.0622 -1.4378 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8684 -1.4459 1.4266 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1589 -3.7067 -0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9580 -0.5082 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8299 0.7615 0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1358 0.4766 0.3698 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0916 1.3320 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5520 0.6776 0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2038 1.7286 0.8176 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2683 -0.1793 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5720 1.9228 0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6364 0.0148 -0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2882 1.0659 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3652 1.5597 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9730 1.9969 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1443 -0.6336 -1.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6202 2.2153 1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0729 -0.0300 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5424 0.3226 2.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1256 0.5427 1.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4072 -0.0840 1.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 0.9838 -2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3648 3.5981 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8920 2.2033 -0.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8996 -2.4473 -2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9263 -3.8951 -2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2880 -2.3721 1.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3896 -0.9736 2.2969 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8282 -1.5374 2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2360 -4.1918 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0758 -3.1528 -0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0946 -4.5107 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8822 1.2674 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2170 2.3212 -0.3278 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6627 2.4053 1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7809 -0.9994 -1.1851 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0797 2.7408 1.1300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1940 -0.6508 -1.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3534 1.2172 -0.3569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 23 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 7 1 0 0 0 0
3 39 1 0 0 0 0
4 8 1 0 0 0 0
4 40 1 0 0 0 0
5 10 1 0 0 0 0
5 41 1 0 0 0 0
6 13 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 31 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 18 2 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 19 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 43 1 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
22 24 1 0 0 0 0
22 50 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 51 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
26 52 1 0 0 0 0
27 29 2 0 0 0 0
27 53 1 0 0 0 0
28 30 2 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
29 55 1 0 0 0 0
30 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-phenylthiophen-2-yl)methyl]phenyl]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C24H26O5S/c1-14-7-8-16(24-23(28)22(27)21(26)19(13-25)29-24)11-17(14)12-18-9-10-20(30-18)15-5-3-2-4-6-15/h2-11,19,21-28H,12-13H2,1H3/t19-,21-,22+,23-,24+/m1/s1
4.3 InChlKey
ALPBUBXAMCHQTN-ZXGKGEBGSA-N
4.4 Canonical SMILES
CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=CC=C4
4.5 lsomeric SMILES
CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=CC=C4
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
