3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 58 0 1 0 0 0 0 0999 V2000
1.0564 2.6741 -1.5296 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3101 0.5141 1.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5252 1.8003 1.7216 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1119 2.7430 0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8012 0.7056 -2.0134 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4263 1.2283 0.7833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1285 0.4696 0.8045 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5686 0.9672 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1081 -1.9283 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6618 -2.1346 -0.3217 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6266 -1.2223 0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8143 0.2551 -0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6301 -0.5171 -0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8320 0.9202 0.9151 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0133 -2.9580 -0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5834 1.9036 -0.4371 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6894 0.9675 0.0825 C 0 0 1 0 0 0 0 0 0 0 0 0
3.1117 1.5737 0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6583 1.1334 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1490 0.5954 0.7416 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2705 -0.6460 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0607 -1.8866 0.3628 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1794 -3.1291 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3110 3.8751 -1.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2697 -4.0438 0.0741 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8385 -3.8606 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1509 -2.1139 1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6059 -2.0116 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3698 -3.1730 -0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6431 -1.3728 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6370 -1.5558 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1333 0.3816 -1.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3784 -0.1959 -1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7216 -0.4873 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8118 0.9019 1.4190 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3451 1.3341 1.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0222 -2.8182 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0436 -2.8730 -0.1719 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6725 -3.9777 -0.3246 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3061 2.5789 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7252 0.0844 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 1.8969 -0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8917 0.3557 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 -0.5077 -1.1444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4852 0.0079 1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7723 2.4900 1.8483 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7832 -2.0215 1.4060 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4569 -2.8576 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0534 0.6042 1.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 4.4092 -2.5551 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7477 3.6652 -1.8658 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4264 4.5168 -0.8078 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3790 -4.9385 -0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2383 -3.5318 0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0399 -4.3706 1.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0563 -3.2156 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9083 -4.7512 -1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5148 -4.1817 0.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 24 1 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 14 2 0 0 0 0
4 18 1 0 0 0 0
4 46 1 0 0 0 0
5 19 2 0 0 0 0
6 20 1 0 0 0 0
6 49 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 19 1 0 0 0 0
8 36 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 27 1 0 0 0 0
10 11 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 19 1 0 0 0 0
16 40 1 0 0 0 0
17 18 1 0 0 0 0
17 41 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
20 21 1 0 0 0 0
20 43 1 0 0 0 0
21 22 2 0 0 0 0
21 44 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
26 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methoxy-8-methyl-N-[(3S,6S)-6-methyl-2-oxoazepan-3-yl]non-6-enamide
4.2 InChl
InChI=1S/C18H32N2O6/c1-10(2)5-8-13(21)14(22)15(23)16(26-4)18(25)20-12-7-6-11(3)9-19-17(12)24/h5,8,10-16,21-23H,6-7,9H2,1-4H3,(H,19,24)(H,20,25)/b8-5+/t11-,12-,13+,14-,15+,16+/m0/s1
4.3 InChlKey
OLFRKFYCRZHJHQ-WWIZSIRBSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@@H](C(=O)NC1)NC(=O)[C@@H]([C@@H]([C@H]([C@@H](/C=C/C(C)C)O)O)O)OC
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
