3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
2.1550 0.7270 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3857 1.1141 -0.9087 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8404 -1.7221 1.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9621 3.1266 0.4282 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 1.6480 -1.3925 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6925 -3.2410 0.8705 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9498 -3.6756 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9105 2.2914 -1.0640 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0653 -2.4382 1.1368 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3336 3.0920 -0.8250 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7653 4.1524 1.9411 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5884 -0.1750 -1.1492 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3714 -2.3595 -0.1206 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4888 -1.4047 -1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9287 -2.8434 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1928 -0.5160 -0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1080 -1.7537 -0.0955 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 1.6349 -0.8262 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0351 2.9739 -0.0868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7040 2.8468 1.2867 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1040 2.2340 1.1408 C 0 0 1 0 0 0 0 0 0 0 0 0
5.0128 0.9118 0.3648 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8227 0.4458 -0.8295 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 -3.5420 -0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4230 -2.0166 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1276 0.1778 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4282 -1.0544 0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3839 0.2984 0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 -4.5537 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1764 1.2055 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8018 -1.3558 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5516 0.9036 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8535 -0.3326 0.4576 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5568 1.8657 -0.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1607 -0.6073 0.8769 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8583 1.5879 0.1466 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1596 0.3541 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5068 0.2790 -2.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1922 -1.9362 -2.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5310 -1.1005 -1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8266 -3.2796 1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7070 -3.6212 -0.6851 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7404 1.8509 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0011 3.3199 0.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 3.7196 -0.6883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0971 2.1854 1.9175 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5438 2.0671 2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 0.1947 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5281 -2.2165 1.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2674 -0.6840 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9719 0.9030 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9491 0.1699 1.0289 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8332 4.5635 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3349 4.7896 1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6569 -4.0936 1.7260 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -5.0263 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0395 -5.3372 0.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8777 2.8319 0.5682 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 1.8517 -1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0881 -3.9154 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4211 -1.5615 1.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6442 2.3294 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1737 0.1404 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4058 3.1880 -1.0863 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 18 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 49 1 0 0 0 0
4 21 1 0 0 0 0
4 58 1 0 0 0 0
5 23 1 0 0 0 0
5 59 1 0 0 0 0
6 25 1 0 0 0 0
6 60 1 0 0 0 0
7 24 2 0 0 0 0
8 30 2 0 0 0 0
9 31 2 0 0 0 0
10 34 1 0 0 0 0
10 64 1 0 0 0 0
11 20 1 0 0 0 0
11 53 1 0 0 0 0
11 54 1 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 17 2 0 0 0 0
16 23 1 0 0 0 0
17 25 1 0 0 0 0
18 19 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 21 1 0 0 0 0
20 46 1 0 0 0 0
21 22 1 0 0 0 0
21 47 1 0 0 0 0
22 28 1 0 0 0 0
22 48 1 0 0 0 0
23 26 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 30 1 0 0 0 0
27 31 1 0 0 0 0
28 50 1 0 0 0 0
28 51 1 0 0 0 0
28 52 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
30 32 1 0 0 0 0
31 33 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
35 37 2 0 0 0 0
35 61 1 0 0 0 0
36 37 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
4.3 InChlKey
XREUEWVEMYWFFA-CSKJXFQVSA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)O
4.5 lsomeric SMILES
C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(=O)C)O)N)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
