3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 72 0 1 0 0 0 0 0999 V2000
2.0549 1.0714 -0.3316 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1993 1.7441 -1.0960 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0846 -1.2476 0.9420 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3685 2.7328 2.2377 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7180 1.6192 -1.4691 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2125 -3.3507 0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3811 -3.0702 -1.4649 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9370 -4.9246 0.3982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1906 1.9450 -1.0891 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6635 -2.8617 1.1954 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6918 2.4244 -0.8005 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2594 4.7302 1.6999 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5905 0.0887 -1.2550 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6768 -1.9585 -0.2201 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6408 -1.0146 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3148 -2.6248 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2626 -0.4254 -0.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1405 -1.6828 -0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8155 2.0799 -0.9893 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6410 3.4134 -0.2659 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 3.3954 1.1027 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7877 2.9401 0.9535 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8597 1.6236 0.1665 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8734 0.3927 -0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7249 -3.0151 -0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 -2.1095 0.3132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1217 -0.0376 -0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2447 -1.2898 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3035 1.2151 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9203 -3.9960 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3000 0.8412 -0.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 -1.7619 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6131 0.3683 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7368 -0.8881 0.5107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7392 1.1879 -0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9868 -1.3254 0.9651 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9831 0.7481 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1066 -0.5057 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4361 3.5284 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4273 0.5132 -2.2554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 -1.5938 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6303 -0.5778 -1.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2921 -3.0538 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1804 -3.4365 -0.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4503 2.2381 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5746 3.6389 -0.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0850 4.2061 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8030 2.7081 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3695 3.7104 0.4303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4012 0.8191 0.7483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8514 -1.7631 1.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3280 0.2858 -0.6939 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8151 1.9741 -0.7160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8680 1.0601 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2880 5.0367 1.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7418 5.4023 1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0023 -4.5630 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2052 -3.4751 1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2877 3.5674 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1850 1.9462 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5328 -3.9451 0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1093 -2.2987 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7733 -4.4325 0.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8630 1.3771 0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0760 -0.8458 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3351 3.7615 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1828 4.3956 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6025 3.3251 0.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 51 1 0 0 0 0
4 22 1 0 0 0 0
4 59 1 0 0 0 0
5 24 1 0 0 0 0
5 60 1 0 0 0 0
6 26 1 0 0 0 0
6 61 1 0 0 0 0
7 25 2 0 0 0 0
8 30 1 0 0 0 0
8 63 1 0 0 0 0
9 31 2 0 0 0 0
10 32 2 0 0 0 0
11 35 1 0 0 0 0
11 39 1 0 0 0 0
12 21 1 0 0 0 0
12 55 1 0 0 0 0
12 56 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 18 2 0 0 0 0
17 24 1 0 0 0 0
18 26 1 0 0 0 0
19 20 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
20 47 1 0 0 0 0
21 22 1 0 0 0 0
21 48 1 0 0 0 0
22 23 1 0 0 0 0
22 49 1 0 0 0 0
23 29 1 0 0 0 0
23 50 1 0 0 0 0
24 27 2 0 0 0 0
25 30 1 0 0 0 0
26 28 2 0 0 0 0
27 28 1 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
31 33 1 0 0 0 0
32 34 1 0 0 0 0
33 34 2 0 0 0 0
33 35 1 0 0 0 0
34 36 1 0 0 0 0
35 37 2 0 0 0 0
36 38 2 0 0 0 0
36 62 1 0 0 0 0
37 38 1 0 0 0 0
37 64 1 0 0 0 0
38 65 1 0 0 0 0
39 66 1 0 0 0 0
39 67 1 0 0 0 0
39 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S)-7-[(2R,4S,5R,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22-,27-/m0/s1
4.3 InChlKey
AOJJSUZBOXZQNB-VTZDEGQISA-N
4.4 Canonical SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)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)OC)O)(C(=O)CO)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
