3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 89 0 1 0 0 0 0 0999 V2000
5.1218 1.4263 2.6270 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4210 0.2735 0.6079 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0409 -1.4449 -1.0854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0067 0.0115 -1.2358 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3225 4.1271 -1.7062 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0228 2.3720 -3.8787 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9110 -1.8271 -3.0403 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0350 4.4794 1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -2.9175 -0.6964 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 -0.2612 3.2622 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1829 -2.6760 -2.1048 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4724 2.3572 0.4591 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3236 -0.7401 1.0943 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.1737 0.7946 0.7648 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7746 -1.4878 -0.2082 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9523 -1.2961 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4587 1.3912 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3259 -0.9822 2.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9006 0.6497 -1.0902 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0189 -0.8238 -0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8584 -1.0833 0.5056 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7401 1.6729 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0047 -2.9957 -0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6480 -1.9927 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0450 0.7891 -0.6588 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6110 2.2498 -0.4998 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1936 2.8079 -1.8626 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8390 1.9040 -2.5448 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3559 0.4453 -2.5552 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6750 -3.2704 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3598 -1.6282 1.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4279 -0.5093 -3.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6407 -2.3613 1.7517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6613 3.4677 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8515 -1.5913 1.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8418 3.3072 2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4545 -1.9094 0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3683 -0.5617 2.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5742 -1.1977 -0.3606 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4882 0.1498 1.6427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0911 -0.1682 0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2943 0.5872 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1983 -1.5377 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4591 0.9290 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0452 -1.3641 -1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0469 -2.3660 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6543 -0.8365 2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 2.4452 -0.0999 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2662 1.3763 0.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0363 -0.4417 3.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3718 -2.0409 2.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3402 -0.6689 1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1826 0.7828 -1.9067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8699 1.0302 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -1.2596 -0.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5191 1.7274 2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5556 2.6982 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8205 1.3294 2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8137 -3.2221 0.6398 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1020 -3.5183 0.2640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2922 -3.4325 -1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9029 0.7485 -1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4440 2.8412 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0771 2.8940 -2.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8039 1.9927 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5298 0.3346 -3.1955 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4959 -3.9067 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8400 -3.0484 -1.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2442 -3.8542 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2582 -0.7001 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1445 1.5961 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3148 -0.4783 -2.4334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7157 -0.2672 -4.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6499 -3.3752 1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7092 -2.5239 2.8358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 4.6650 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1809 2.2660 -4.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6154 -2.4193 -3.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7148 2.4138 2.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7558 3.2215 1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9229 4.1802 2.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3649 -2.9371 -1.5707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2540 0.4749 3.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9963 1.3457 -0.7814 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8501 1.0856 0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0313 -0.0830 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7107 -0.7310 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 40 1 0 0 0 0
2 21 1 0 0 0 0
2 25 1 0 0 0 0
3 20 2 0 0 0 0
4 25 1 0 0 0 0
4 29 1 0 0 0 0
5 27 1 0 0 0 0
5 76 1 0 0 0 0
6 28 1 0 0 0 0
6 77 1 0 0 0 0
7 32 1 0 0 0 0
7 78 1 0 0 0 0
8 34 2 0 0 0 0
9 37 1 0 0 0 0
9 82 1 0 0 0 0
10 38 1 0 0 0 0
10 83 1 0 0 0 0
11 43 2 0 0 0 0
12 26 1 0 0 0 0
12 34 1 0 0 0 0
12 71 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
13 18 1 0 0 0 0
14 17 1 0 0 0 0
14 22 1 0 0 0 0
14 44 1 0 0 0 0
15 20 1 0 0 0 0
15 23 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 30 1 0 0 0 0
24 31 2 0 0 0 0
25 26 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
27 28 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 65 1 0 0 0 0
29 32 1 0 0 0 0
29 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 33 1 0 0 0 0
31 70 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
33 35 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
35 38 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 39 1 0 0 0 0
38 40 2 0 0 0 0
39 41 2 0 0 0 0
39 43 1 0 0 0 0
40 41 1 0 0 0 0
41 42 1 0 0 0 0
42 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
43 87 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3S,4R,5S,6R)-2-[(E,2R)-5-(3-chloro-5-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C31H44ClNO10/c1-14(7-9-19-26(38)20(12-34)16(3)24(32)27(19)39)22(11-31(6)15(2)8-10-21(37)17(31)4)42-30-25(33-18(5)36)29(41)28(40)23(13-35)43-30/h7,12,15,17,22-23,25,28-30,35,38-41H,8-11,13H2,1-6H3,(H,33,36)/b14-7+/t15-,17+,22-,23-,25+,28-,29-,30-,31+/m1/s1
4.3 InChlKey
GAUBRYRBAFOZBC-NIQDJXSTSA-N
4.4 Canonical SMILES
C[C@@H]1CCC(=O)[C@@H]([C@@]1(C)C[C@H](/C(=C/CC2=C(C(=C(C(=C2O)Cl)C)C=O)O)/C)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)C
4.5 lsomeric SMILES
-
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
