3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 71 0 1 0 0 0 0 0999 V2000
2.4710 0.3607 -0.1094 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3232 2.7657 1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4919 2.6629 1.3651 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4947 -0.0564 1.0530 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5052 -3.3034 0.3805 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4493 0.3859 -2.3486 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6224 2.6222 -1.3072 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0170 -2.5915 -0.9110 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0481 1.5170 -2.4344 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3005 -1.2964 -1.9118 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4002 0.5276 -2.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9557 -2.5989 1.9337 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8587 0.0518 1.1996 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0955 0.4897 0.0988 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4890 0.3493 1.4268 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5587 -0.9244 0.5868 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4435 0.2998 0.8817 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6793 -0.9501 1.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5874 1.5487 1.7530 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6555 1.6164 0.8613 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3019 -0.3360 -0.0059 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3502 -2.2277 0.7372 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6687 0.9242 0.4218 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5687 -0.7357 -1.4732 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4673 1.7017 -0.6258 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9595 -1.3636 -1.6350 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1231 0.7688 -1.6420 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4831 0.3324 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8926 -0.3460 -0.9306 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0257 -1.0233 0.1394 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0809 -0.4421 -1.1197 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7326 0.3026 0.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8198 -2.0296 0.9677 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8683 0.9977 0.8467 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2648 0.3255 2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2195 -0.8754 -0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 0.1563 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3023 -1.8211 1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3503 -1.0912 2.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2767 1.4920 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3971 1.9039 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3248 1.4645 -0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1682 -1.2796 0.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -2.3710 1.7651 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2072 -2.2468 0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4457 1.6410 1.2124 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8009 -1.4607 -1.7733 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2533 2.2841 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1271 -1.5927 -2.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3802 0.3614 -2.3375 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3175 0.8568 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1077 2.6962 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6726 2.4806 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8025 0.0658 -0.4771 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1967 -1.5591 -0.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9820 -1.0424 -0.9465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0218 -4.1209 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 -1.5351 1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2274 -2.8291 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6011 0.0679 -3.2549 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3146 1.7478 0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5393 1.5061 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2076 3.1910 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8803 -3.0004 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7151 1.9011 -1.8402 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5003 -1.6933 -2.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6969 0.0474 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4809 -3.2336 2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5821 0.5393 1.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 20 1 0 0 0 0
3 53 1 0 0 0 0
4 23 1 0 0 0 0
4 30 1 0 0 0 0
5 22 1 0 0 0 0
5 57 1 0 0 0 0
6 24 1 0 0 0 0
6 60 1 0 0 0 0
7 25 1 0 0 0 0
7 63 1 0 0 0 0
8 26 1 0 0 0 0
8 64 1 0 0 0 0
9 27 1 0 0 0 0
9 65 1 0 0 0 0
10 29 1 0 0 0 0
10 66 1 0 0 0 0
11 31 1 0 0 0 0
11 67 1 0 0 0 0
12 33 1 0 0 0 0
12 68 1 0 0 0 0
13 34 1 0 0 0 0
13 69 1 0 0 0 0
14 15 1 0 0 0 0
14 21 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 22 1 0 0 0 0
16 36 1 0 0 0 0
17 20 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 20 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 24 1 0 0 0 0
21 28 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 48 1 0 0 0 0
26 31 1 0 0 0 0
26 49 1 0 0 0 0
27 29 1 0 0 0 0
27 50 1 0 0 0 0
28 32 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
30 33 1 0 0 0 0
30 55 1 0 0 0 0
31 32 1 0 0 0 0
31 56 1 0 0 0 0
32 34 1 0 0 0 0
33 58 1 0 0 0 0
33 59 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4S,5S,6R)-2-[(1R,2R,3S,4S,6R)-2,3-dihydroxy-6-(hydroxymethyl)-4-[[(1S,4R,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino]cyclohexyl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
4.2 InChl
InChI=1S/C20H35NO13/c22-3-6-1-8(12(26)15(29)11(6)25)21-9-2-7(4-23)19(17(31)13(9)27)34-20-18(32)16(30)14(28)10(5-24)33-20/h1,7-32H,2-5H2/t7-,8+,9+,10-,11-,12+,13+,14-,15+,16+,17-,18-,19-,20-/m1/s1
4.3 InChlKey
JARYYMUOCXVXNK-FCFLIOTHSA-N
4.4 Canonical SMILES
C1C(C(C(C(C1NC2C=C(C(C(C2O)O)O)CO)O)O)OC3C(C(C(C(O3)CO)O)O)O)CO
4.5 lsomeric SMILES
C1[C@@H]([C@H]([C@@H]([C@H]([C@H]1N[C@H]2C=C([C@H]([C@@H]([C@H]2O)O)O)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO
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
