3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 75 0 1 0 0 0 0 0999 V2000
3.5081 0.3893 1.6502 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8974 1.0988 -0.9343 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8340 0.6018 1.1623 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3906 -1.4912 -0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2449 0.4554 0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9473 1.1895 2.4193 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5718 2.1360 -0.0295 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9644 -0.1363 0.3797 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9875 2.1498 -1.3751 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4251 4.5041 -1.4098 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -2.0454 2.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3513 -1.4493 0.4427 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3727 -0.1534 -0.4940 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8662 -0.1578 -0.5654 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4964 0.6690 0.6635 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6537 -0.1737 0.9891 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1275 0.3841 1.2540 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9409 1.4221 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0119 0.7158 0.2692 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5656 -0.0184 0.5043 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3281 0.7307 -0.0021 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.8116 0.3651 -0.2999 C 0 0 2 0 0 0 0 0 0 0 0 0
7.2909 1.1565 -0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8023 2.8844 0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9433 1.8831 -0.4425 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6260 2.4967 -0.9240 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4937 -2.1992 -1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9528 -3.6096 -1.4662 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6801 4.0205 -0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4752 -3.6512 -1.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9252 -2.3380 1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0184 -5.0763 -0.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3908 -2.9872 -2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5583 -3.7656 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8971 -0.9530 -1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4663 0.3151 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5934 1.7403 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8046 -1.1824 1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0500 -0.6540 1.5971 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0560 1.7768 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1052 0.1072 -0.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7293 0.2386 1.5599 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 0.3846 -1.0141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7983 -0.1113 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1165 1.3826 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4097 1.7435 -1.5804 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3828 0.1002 -0.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8614 3.5441 -0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5713 3.1732 1.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 3.0619 0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2418 2.3193 0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3692 2.1382 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 -1.6734 -2.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5408 -2.2809 -1.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0578 1.0051 2.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5452 -4.1033 -0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0948 -4.1850 -2.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7953 -1.8139 -0.3256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4562 4.3734 -1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8637 4.4327 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3497 -3.0908 -0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9994 0.2756 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7124 1.8040 -2.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -5.5533 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0666 -5.0797 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0663 -5.6904 -1.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4545 -3.1136 -1.8870 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2099 -1.9102 -2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2104 -3.4245 -3.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4812 5.4747 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6670 -3.9690 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2167 -4.4412 1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5232 -3.9450 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 13 1 0 0 0 0
2 18 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 27 1 0 0 0 0
5 19 1 0 0 0 0
5 21 1 0 0 0 0
6 17 1 0 0 0 0
6 55 1 0 0 0 0
7 21 1 0 0 0 0
7 26 1 0 0 0 0
8 22 1 0 0 0 0
8 62 1 0 0 0 0
9 25 1 0 0 0 0
9 63 1 0 0 0 0
10 29 1 0 0 0 0
10 70 1 0 0 0 0
11 31 2 0 0 0 0
12 20 1 0 0 0 0
12 31 1 0 0 0 0
12 58 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 35 1 0 0 0 0
14 15 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 1 0 0 0 0
17 39 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
20 42 1 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 29 1 0 0 0 0
26 52 1 0 0 0 0
27 28 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
30 32 1 0 0 0 0
30 33 1 0 0 0 0
30 61 1 0 0 0 0
31 34 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
32 66 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 71 1 0 0 0 0
34 72 1 0 0 0 0
34 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2R,3R,4R,5S,6R)-2-[2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-(3-methylbutoxy)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-hydroxyethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
4.2 InChl
InChI=1S/C22H39NO11/c1-10(2)6-7-29-18-17(32-21-19(18)33-22(4,5)34-21)12(26)9-30-20-14(23-11(3)25)16(28)15(27)13(8-24)31-20/h10,12-21,24,26-28H,6-9H2,1-5H3,(H,23,25)/t12?,13-,14-,15-,16-,17-,18+,19-,20-,21-/m1/s1
4.3 InChlKey
BUGZMDLMIRKFTB-FJLNKSNXSA-N
4.4 Canonical SMILES
CC(C)CCO[C@@H]1[C@@H]2[C@H](O[C@@H]1C(CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)OC(O2)(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
