3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 1 0 0 0 0 0999 V2000
-0.8990 -1.0750 0.0951 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5814 1.4127 -1.1636 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3367 1.5502 0.4073 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6897 2.9160 -0.3616 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2008 -1.0676 -1.0704 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8385 -1.1393 -2.0761 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8315 -2.0518 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4745 -2.6573 0.5302 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 1.4123 -0.0754 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3966 -0.6128 -0.3092 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3976 0.9155 -0.2395 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4735 -1.1943 0.6181 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7681 1.5064 -0.5861 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8631 0.9000 0.3123 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8634 -0.6398 0.2528 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9225 -0.5798 -0.7714 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9041 0.9581 -0.8241 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.2281 -1.0681 -0.1645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6702 1.1719 0.7566 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7132 -0.3209 1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4830 -3.2212 1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2098 0.9026 0.8154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0759 1.9821 1.9795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5703 -0.9448 -1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1083 1.2572 0.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2212 -0.9143 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 1.3560 -1.6518 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6609 1.2203 1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6123 -1.0280 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5596 1.3187 -1.6260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6341 -2.9645 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1723 2.4300 -0.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 1.4235 -0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7320 -0.6411 1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0528 -0.5858 1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5028 3.3146 -0.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3405 -2.0286 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0642 -2.0828 -2.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4965 -3.1451 1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2805 -4.2915 1.5272 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4513 -2.7858 2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1220 1.4921 0.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4865 -0.1305 0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9382 0.9929 1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0213 3.0541 1.7611 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0954 1.7421 2.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3944 1.7980 2.8175 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 16 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 17 1 0 0 0 0
3 19 1 0 0 0 0
4 13 1 0 0 0 0
4 36 1 0 0 0 0
5 15 1 0 0 0 0
5 37 1 0 0 0 0
6 16 1 0 0 0 0
6 38 1 0 0 0 0
7 18 2 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 31 1 0 0 0 0
9 14 1 0 0 0 0
9 22 1 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 25 1 0 0 0 0
12 15 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
17 30 1 0 0 0 0
18 20 1 0 0 0 0
19 20 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 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
4. 国际命名与标识
4.1 IUPAC Name
(1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
4.2 InChl
InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
4.3 InChlKey
UNFWWIHTNXNPBV-WXKVUWSESA-N
4.4 Canonical SMILES
CC1CC(=O)C2(C(O1)OC3C(C(C(C(C3O2)NC)O)NC)O)O
4.5 lsomeric SMILES
C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)NC)O)NC)O)O
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
