3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 43 0 1 0 0 0 0 0999 V2000
1.1691 1.1426 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8962 -1.1758 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4723 -0.3765 -1.6179 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7978 -0.8713 -0.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1586 -2.7270 1.2858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 3.5828 0.5475 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3230 4.3755 0.1838 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7757 -1.9941 -0.4377 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7893 0.1001 0.3921 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1106 0.8301 -1.4765 N 1 0 0 0 0 0 0 0 0 0 0 0
-5.0996 0.1873 0.4738 N 1 0 0 0 0 0 0 0 0 0 0 0
0.9017 -0.1681 -0.3333 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4936 -0.6742 0.0821 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0301 -1.0648 0.1732 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5685 0.3180 -0.3955 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4213 -0.5351 -0.1954 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1239 1.7378 -0.2286 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1466 2.0484 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5709 -1.4606 0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5872 -2.9078 0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 3.4600 0.2641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9118 0.3653 -0.1955 C 1 0 0 0 0 0 0 0 0 0 0 0
-1.7324 -4.1927 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9550 -0.1040 -1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5453 -0.7238 1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 -2.0663 -0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7280 0.1286 -1.4644 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5983 0.4496 0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4100 -2.2302 -1.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8770 2.5125 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4792 -2.4306 -0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6154 -1.6100 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4932 -1.8814 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3501 -0.0218 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7573 -4.5349 -0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1561 -4.9644 0.0917 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3982 -4.0316 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5097 -1.4817 0.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3545 1.0601 -2.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0493 0.9934 -1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1162 -0.1517 1.4295 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9914 0.3882 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0520 4.5179 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 34 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 20 2 0 0 0 0
6 21 1 0 0 0 0
6 43 1 0 0 0 0
7 21 2 0 0 0 0
8 13 1 0 0 0 0
8 20 1 0 0 0 0
8 29 1 0 0 0 0
9 15 1 0 0 0 0
9 22 2 0 0 0 0
10 22 1 0 0 0 0
10 39 1 0 0 0 0
10 40 1 0 0 0 0
11 22 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 24 1 0 0 0 0
13 15 1 0 0 0 0
13 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 27 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 18 2 0 0 0 0
17 30 1 0 0 0 0
18 21 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 23 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
23 37 1 0 0 0 0
M ISO 3 10 15 11 15 22 13
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S)-3-acetamido-4-[bis(15N)(azanyl)(113C)methylideneamino]-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
4.2 InChl
InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1/i12+1,13+1,14+1
4.3 InChlKey
ARAIBEBZBOPLMB-ZFYKIEQESA-N
4.4 Canonical SMILES
CC(=O)NC1C(C=C(OC1C(C(CO)O)O)C(=O)O)N=C(N)N
4.5 lsomeric SMILES
CC(=O)N[C@@H]1[C@H](C=C(O[C@H]1[C@@H]([C@@H](CO)O)O)C(=O)O)N=[13C]([15NH2])[15NH2]
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
