3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 61 0 1 0 0 0 0 0999 V2000
-0.7423 4.3515 0.8154 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.2659 0.1767 -0.2707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2059 -3.7588 0.3049 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0299 -1.6573 1.9892 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9106 -3.0912 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7026 0.9816 -1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0788 -2.7764 0.4135 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1636 -0.7353 -0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8292 -2.5168 0.6371 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7579 -1.4326 0.7820 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8203 -2.1743 -0.4750 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3944 -0.0357 0.8445 C 0 0 2 0 0 0 0 0 0 0 0 0
5.3523 -0.7497 -0.3083 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3507 1.0641 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2591 -0.3457 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4646 1.1671 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2793 1.9703 1.8853 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5047 2.1790 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6491 -0.8929 0.5717 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4273 2.2572 -1.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3193 2.9821 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4319 3.0865 0.7997 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0794 -0.4197 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7795 -2.3707 0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8404 -1.6036 0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 1.4541 -1.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 -0.0141 -0.9175 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8030 2.0581 -0.6707 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7260 0.1344 -1.6592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9737 1.3178 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8968 -0.6057 -1.4942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -2.6793 1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0478 -1.5277 -0.0472 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3300 -2.2922 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9861 0.0592 1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9269 -0.6499 0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7236 -0.3674 -2.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1366 -0.9944 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5582 -3.9539 1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6527 -1.5922 2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 0.4696 -1.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3580 -2.9869 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9633 1.9017 2.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9986 -0.4008 1.3045 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6718 3.2956 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0902 1.9031 -2.3270 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2756 3.6814 2.7020 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2860 0.4987 0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3595 -0.2701 1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9147 1.5479 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0212 -2.9867 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7510 -2.5567 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8467 -1.6927 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9215 -1.5426 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8107 3.1011 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8569 -0.3360 -2.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8473 1.7966 -0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9275 -1.6430 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 9 1 0 0 0 0
3 39 1 0 0 0 0
4 10 1 0 0 0 0
4 40 1 0 0 0 0
5 11 1 0 0 0 0
5 42 1 0 0 0 0
6 15 1 0 0 0 0
6 50 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 19 1 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 22 2 0 0 0 0
19 23 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 26 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 31 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
31 58 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-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C23H27ClO7/c24-18-6-3-14(23-22(28)21(27)20(26)19(11-25)31-23)10-15(18)9-13-1-4-16(5-2-13)30-17-7-8-29-12-17/h1-6,10,17,19-23,25-28H,7-9,11-12H2/t17-,19+,20+,21-,22+,23-/m0/s1
4.3 InChlKey
OBWASQILIWPZMG-QZMOQZSNSA-N
4.4 Canonical SMILES
C1COCC1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)C4C(C(C(C(O4)CO)O)O)O)Cl
4.5 lsomeric SMILES
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)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
