3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-1.0048 0.0530 0.4560 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2224 0.0096 1.2971 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1645 1.8704 0.2541 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3904 -2.3511 -1.0039 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9501 0.9035 -0.9170 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5457 1.2736 1.5905 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3243 -3.1399 -1.2058 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8364 -5.3927 0.0753 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4607 -5.5882 0.6174 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8073 2.3207 1.1991 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5218 -1.9485 -1.5179 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0568 3.5151 0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2443 3.3765 -1.2329 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2432 -0.8285 1.2789 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7498 -3.0088 0.0821 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9310 -2.1955 1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2239 1.2005 -0.5869 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9453 2.0386 -0.7262 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9967 0.7396 1.2140 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2233 2.1323 0.6228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7345 -3.2389 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1535 -0.9004 0.7140 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8858 -0.1613 0.0375 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5997 -2.0161 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0165 0.1945 0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4471 -4.3334 0.2099 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9077 -2.0276 -0.5278 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1288 -1.0071 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3852 2.1245 -0.4356 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3149 0.1772 0.3721 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7610 -0.9348 -0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3669 2.8482 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6998 3.0794 -0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9301 -4.2842 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2021 1.3400 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2149 1.7803 -0.8260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1306 -0.9718 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1385 1.1201 -1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5737 1.3023 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0219 0.1864 -0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4274 2.3945 0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3242 0.1622 -1.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7245 2.3661 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1720 1.2525 -0.9919 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4636 4.5673 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1585 -0.4471 2.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5039 -2.7602 2.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9867 -2.0437 1.5944 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 1.0317 -1.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2800 1.5455 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6548 0.9006 2.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8312 2.7211 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2628 2.6470 0.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1448 -4.0167 0.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8391 -3.5828 -1.2574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2277 -0.7172 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8134 -0.5273 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6547 -1.2391 -0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8429 -1.9555 0.7599 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1617 2.7735 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3771 3.8948 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6835 3.3055 -2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1880 -2.8383 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9393 3.7963 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5328 2.2387 1.3833 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4336 3.4809 0.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5706 3.8280 -1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4494 -3.7649 -0.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1114 -3.7885 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4959 1.0997 -0.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1119 1.9702 -1.4245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9008 1.7256 -2.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4894 0.1454 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1282 2.0394 1.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2869 -3.1407 -1.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6967 -0.6943 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4163 -5.4989 0.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3946 3.2089 -0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1824 1.2329 -1.3902 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0026 5.2734 0.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6929 4.1911 -0.5263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2349 5.0930 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 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 17 1 0 0 0 0
3 29 1 0 0 0 0
4 15 1 0 0 0 0
4 63 1 0 0 0 0
5 29 1 0 0 0 0
5 38 1 0 0 0 0
6 25 1 0 0 0 0
6 74 1 0 0 0 0
7 27 1 0 0 0 0
7 75 1 0 0 0 0
8 26 2 0 0 0 0
9 34 1 0 0 0 0
9 77 1 0 0 0 0
10 35 2 0 0 0 0
11 37 2 0 0 0 0
12 41 1 0 0 0 0
12 45 1 0 0 0 0
13 18 1 0 0 0 0
13 61 1 0 0 0 0
13 62 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 46 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 26 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 23 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
19 20 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 25 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 27 1 0 0 0 0
25 30 2 0 0 0 0
26 34 1 0 0 0 0
27 31 2 0 0 0 0
28 57 1 0 0 0 0
28 58 1 0 0 0 0
28 59 1 0 0 0 0
29 32 1 0 0 0 0
29 60 1 0 0 0 0
30 31 1 0 0 0 0
30 35 1 0 0 0 0
31 37 1 0 0 0 0
32 33 1 0 0 0 0
32 64 1 0 0 0 0
32 65 1 0 0 0 0
33 36 1 0 0 0 0
33 66 1 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
34 69 1 0 0 0 0
35 39 1 0 0 0 0
36 38 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 40 1 0 0 0 0
38 72 1 0 0 0 0
38 73 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
41 43 2 0 0 0 0
42 44 2 0 0 0 0
42 76 1 0 0 0 0
43 44 1 0 0 0 0
43 78 1 0 0 0 0
44 79 1 0 0 0 0
45 80 1 0 0 0 0
45 81 1 0 0 0 0
45 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S)-7-[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yl]oxyoxan-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/C32H37NO12/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3/t14-,17-,19-,21+,22-,31+,32-/m0/s1
4.3 InChlKey
KMSKQZKKOZQFFG-YXRRJAAWSA-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)OC6CCCCO6
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[C@@H]6CCCCO6
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
