3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 62 0 1 0 0 0 0 0999 V2000
2.6834 1.2125 0.4229 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2041 -1.6521 -0.7069 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8762 -2.9143 1.1219 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1625 0.9018 1.6541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 3.3623 0.5169 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6672 -1.6458 0.3038 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9600 -1.2437 -0.2946 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8468 -3.7382 -0.3426 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8532 0.6824 -0.5419 C 0 0 2 0 0 0 0 0 0 0 0 0
4.1600 -0.3738 -1.3929 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6958 -0.0048 -1.7141 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0194 0.7844 0.7301 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9246 0.3391 -0.4226 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0278 -0.5466 1.4982 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6056 1.0535 -0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0005 2.0283 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0057 -1.1177 -2.5086 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0130 -1.7966 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2525 -0.6378 2.4145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8624 2.5160 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3020 0.9671 0.5166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7847 0.9739 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5450 -0.1891 0.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4121 2.2198 0.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -0.1042 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7940 2.3069 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8758 -1.5002 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5539 1.1486 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7435 -1.3233 -0.1587 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4821 3.6326 0.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7200 -2.6975 -0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0488 -2.6433 -0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8611 0.3313 -0.2864 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7160 -0.5137 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7341 0.8736 -2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4295 1.5737 1.3713 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7159 -0.5821 0.1322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1236 -0.5919 2.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0742 0.5610 -1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5742 2.7221 -0.6271 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5394 1.9079 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0406 2.5043 -1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8240 -2.0024 -1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6237 -1.4233 -3.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0448 -0.7879 -2.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1856 -0.6580 1.8415 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2224 -1.5514 3.0188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 0.2120 3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 3.1142 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6191 2.6313 -1.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0529 2.9692 -1.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6316 1.2262 -0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 4.1459 1.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 4.2598 -0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5653 3.5269 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 4.1522 0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2027 -3.6528 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4382 -4.6644 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8465 -3.6224 -0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 18 1 0 0 0 0
3 18 2 0 0 0 0
4 21 2 0 0 0 0
5 24 1 0 0 0 0
5 56 1 0 0 0 0
6 27 2 0 0 0 0
7 29 2 0 0 0 0
8 32 1 0 0 0 0
8 58 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 33 1 0 0 0 0
10 11 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 17 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 18 1 0 0 0 0
14 19 1 0 0 0 0
14 38 1 0 0 0 0
15 20 1 0 0 0 0
15 21 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 28 2 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 52 1 0 0 0 0
29 32 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 32 2 0 0 0 0
31 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-6-hydroxy-7-methyl-5-[(2S)-2-[(1R,3R,4S,5S,8S,9S)-4,8,9-trimethyl-7-oxo-2,6-dioxabicyclo[3.3.1]nonan-3-yl]propanoyl]naphthalene-1,4-dione
4.2 InChl
InChI=1S/C24H27NO7/c1-8-6-13-16(15(26)7-14(25)20(13)29)17(18(8)27)19(28)9(2)21-10(3)22-11(4)23(31-21)12(5)24(30)32-22/h6-7,9-12,21-23,27H,25H2,1-5H3/t9-,10+,11-,12+,21+,22+,23-/m1/s1
4.3 InChlKey
JFJSMDIDCGMPON-HSLOQEKDSA-N
4.4 Canonical SMILES
C[C@@H]1[C@@H]2[C@H]([C@@H](O[C@H]1[C@@H](C(=O)O2)C)[C@H](C)C(=O)C3=C(C(=CC4=C3C(=O)C=C(C4=O)N)C)O)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
