3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
69 73 0 1 0 0 0 0 0999 V2000
-2.4627 0.4709 0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0512 -1.9745 -1.1159 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7185 1.1635 0.4001 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0896 -4.5590 1.4288 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4870 3.8022 -0.4768 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2914 1.3877 1.3301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -3.4931 -0.9842 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6824 2.0384 0.9232 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7926 -2.7014 -1.2789 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1000 2.8382 0.6302 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8038 4.6608 -0.9565 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6296 -2.6215 0.0873 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7177 -1.6478 1.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8255 -0.4175 1.0772 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1813 -3.0970 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4337 -0.7614 0.6016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1436 -2.0038 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5539 -3.8225 0.3063 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3670 1.3447 0.8277 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9180 2.7947 0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 3.2466 -0.8106 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5952 2.9792 -1.2306 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5867 0.1975 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1645 -2.2714 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9464 1.5063 -0.9734 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8844 -0.0750 0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 -1.3099 -0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9874 -3.3847 0.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4077 1.1963 -1.2801 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9374 0.9513 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5386 -1.6155 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3032 0.6473 -0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5934 -0.5916 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3113 1.6097 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8918 -0.8683 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6039 1.3302 -0.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8934 0.0939 -0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2945 2.9564 2.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4071 -2.1560 2.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7442 -1.2970 1.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 0.0257 2.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1075 -3.5573 -1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9216 -3.8520 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5266 -4.4846 -0.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3862 1.1551 1.9073 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8653 2.9231 0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 3.4330 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4774 2.6743 -1.4686 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7286 3.2252 -2.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3209 0.8618 -1.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0030 -2.6184 -1.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3541 -2.7105 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6368 -4.2686 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 -2.9222 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3487 -4.0926 2.2407 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6717 1.4868 -2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5920 0.1218 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0846 1.6948 -0.5782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8552 4.8231 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4136 5.2241 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3481 3.7961 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6334 1.4535 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8257 -4.1693 -0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1432 -1.8245 -1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3926 2.0718 -0.2702 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9006 -0.1213 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8077 2.1413 2.5829 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8615 3.9055 2.3654 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3651 2.9639 2.2647 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 12 1 0 0 0 0
2 51 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 18 1 0 0 0 0
4 55 1 0 0 0 0
5 22 1 0 0 0 0
5 61 1 0 0 0 0
6 23 1 0 0 0 0
6 62 1 0 0 0 0
7 24 1 0 0 0 0
7 63 1 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 38 1 0 0 0 0
11 21 1 0 0 0 0
11 59 1 0 0 0 0
11 60 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 16 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 2 0 0 0 0
16 23 1 0 0 0 0
17 24 1 0 0 0 0
18 28 1 0 0 0 0
18 44 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 25 1 0 0 0 0
22 49 1 0 0 0 0
23 26 2 0 0 0 0
24 27 2 0 0 0 0
25 29 1 0 0 0 0
25 50 1 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 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 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 64 1 0 0 0 0
36 37 1 0 0 0 0
36 65 1 0 0 0 0
37 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
38 69 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-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-[(1S)-1-hydroxyethyl]-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C27H31NO10/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33/h4-6,10-11,14,16-17,22,29-30,32,34-35H,7-9,28H2,1-3H3/t10-,11-,14-,16-,17-,22+,27-/m0/s1
4.3 InChlKey
HJEZFVLKJYFNQW-PRFXOSGESA-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(C)O)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@H](C)O)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
