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
-2.0501 -3.9065 -0.6827 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5030 -0.4673 0.3447 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0670 3.5376 -0.5001 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6347 1.5325 -2.1006 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6182 2.5221 0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7604 -1.5625 1.4612 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7097 1.8869 0.4032 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5045 2.1980 -0.7352 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2860 1.2788 -0.8561 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4007 1.7830 0.4313 C 0 0 1 0 0 0 0 0 0 0 0 0
2.7055 -0.1986 -0.8129 C 0 0 2 0 0 0 0 0 0 0 0 0
4.7155 0.2872 0.3689 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5074 -1.1269 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5170 -0.1730 1.5823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5837 -1.0280 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3287 -2.0800 -1.7741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5185 -1.8818 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2265 -2.9339 -1.7364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4855 -1.7429 1.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6971 -2.8349 -0.6958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6145 -0.7724 1.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 0.6011 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8740 -1.2523 0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4355 1.4948 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 -0.3587 0.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6949 1.0148 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7002 1.4782 -0.5391 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2691 2.7047 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0708 2.2228 -1.6737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5731 1.5272 -0.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9099 2.0317 1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3014 -0.4393 -1.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2949 0.0436 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4771 0.3472 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9517 -0.0130 2.5066 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5509 3.5475 0.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2602 1.3258 -2.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0672 2.2989 -0.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7308 -0.2975 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 -2.1692 -2.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1013 -3.6709 -2.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9523 -1.3995 2.3369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8848 -2.7159 1.7506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2673 -1.8346 2.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4219 0.9909 1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0715 -2.3180 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2590 2.5637 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8870 -0.7742 0.3022 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4982 0.9427 -0.0130 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.2787 0.8341 -1.3211 H 1 0 0 0 0 0 0 0 0 0 0 0
-8.0413 2.4285 -1.9435 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.4800 3.2586 -1.7394 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.7044 3.3877 -0.4830 H 1 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 1 0 0 0 0
3 36 1 0 0 0 0
4 9 1 0 0 0 0
4 37 1 0 0 0 0
5 10 1 0 0 0 0
5 38 1 0 0 0 0
6 14 1 0 0 0 0
6 44 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 12 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 40 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 21 1 0 0 0 0
19 42 1 0 0 0 0
19 43 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
M ISO 5 49 2 50 2 51 2 52 2 53 2
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(1,1,2,2,2-pentadeuterioethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C21H25ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-21,23-26H,2,9,11H2,1H3/t17-,18-,19+,20-,21+/m1/s1/i1D3,2D2
4.3 InChlKey
JVHXJTBJCFBINQ-CAXKFZQOSA-N
4.4 Canonical SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)C3C(C(C(C(O3)CO)O)O)O)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])OC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)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
