3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 63 0 1 0 0 0 0 0999 V2000
1.6391 -0.9642 1.5779 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0093 1.1113 0.3217 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4268 -0.6128 2.3824 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 0.5362 2.6772 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2007 -3.2535 0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2943 -1.0665 -1.8068 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9948 1.0196 -2.0709 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3030 -4.0404 -2.1099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2635 0.9206 1.3500 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0029 1.4546 1.5819 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 2.2505 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4619 -0.2983 0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0700 0.0061 -0.6983 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5447 3.0969 -3.6699 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4126 -4.6467 -0.7046 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6079 1.1080 0.7118 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3776 0.1927 0.7803 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8296 0.3181 0.2274 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1930 1.2451 0.8111 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0225 -0.9574 1.0519 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7340 -1.7815 1.1419 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9372 -0.1965 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5403 1.3083 1.4769 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.0329 0.6386 1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5904 0.7104 0.5070 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7475 -0.4653 -0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3963 -2.5222 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4522 3.5587 0.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0693 2.1159 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9873 -0.2100 -1.8069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8395 3.4075 -2.2755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7482 -3.9839 -1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8325 1.4799 1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0918 -0.1483 -0.2177 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7304 0.0316 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 1.9256 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8410 -1.5526 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8444 -2.5322 1.9345 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2226 -0.9394 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7991 2.3354 1.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4634 1.6098 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8071 2.3232 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2666 0.0145 1.0163 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 1.5404 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2103 -3.2124 -0.4012 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2549 -1.8321 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7545 0.5691 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4544 3.6637 0.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 4.4071 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7127 3.5919 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5981 -1.4419 2.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4382 0.6298 3.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8512 -0.7711 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3173 0.7632 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5232 -0.7659 -2.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9935 3.9503 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7454 4.0193 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3853 3.9644 -4.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6720 2.5729 -3.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8845 -5.2352 -1.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8345 -4.5677 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 21 1 0 0 0 0
2 18 1 0 0 0 0
2 47 1 0 0 0 0
3 20 1 0 0 0 0
3 51 1 0 0 0 0
4 23 1 0 0 0 0
4 52 1 0 0 0 0
5 27 1 0 0 0 0
5 32 1 0 0 0 0
6 26 2 0 0 0 0
7 29 2 0 0 0 0
8 32 2 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
9 41 1 0 0 0 0
10 19 1 0 0 0 0
10 24 1 0 0 0 0
10 42 1 0 0 0 0
11 16 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 22 1 0 0 0 0
12 24 2 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 32 1 0 0 0 0
15 60 1 0 0 0 0
15 61 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 27 1 0 0 0 0
21 38 1 0 0 0 0
22 26 1 0 0 0 0
22 39 1 0 0 0 0
23 25 1 0 0 0 0
23 40 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
27 45 1 0 0 0 0
27 46 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[6-[[(3aS,7R,7aS)-7-hydroxy-5-methyl-4-oxo-3a,6,7,7a-tetrahydro-1H-imidazo[4,5-c]pyridin-2-yl]amino]-5-[(2-aminoacetyl)-methylamino]-3,4-dihydroxyoxan-2-yl]methyl carbamate
4.2 InChl
InChI=1S/C17H29N7O8/c1-23-4-6(25)9-10(15(23)29)21-17(20-9)22-14-11(24(2)8(26)3-18)13(28)12(27)7(32-14)5-31-16(19)30/h6-7,9-14,25,27-28H,3-5,18H2,1-2H3,(H2,19,30)(H2,20,21,22)/t6-,7?,9-,10+,11?,12?,13?,14?/m1/s1
4.3 InChlKey
YOJGDRWHIXBMLQ-AMOUKBLJSA-N
4.4 Canonical SMILES
CN1C[C@H]([C@@H]2[C@@H](C1=O)N=C(N2)NC3C(C(C(C(O3)COC(=O)N)O)O)N(C)C(=O)CN)O
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
