3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 88 0 1 0 0 0 0 0999 V2000
-1.5670 0.7229 -0.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7396 1.0578 -1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8236 -0.8419 -0.9594 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0168 -5.1185 1.7984 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8863 2.8326 1.1958 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1311 -5.8403 0.6120 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9616 -0.4195 -1.9353 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8506 3.2794 1.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1217 5.9820 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 6.4355 0.1449 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1438 -1.6579 -1.6728 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9647 1.9181 1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3106 -3.0206 -1.5408 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0551 -2.7129 0.2807 N 0 0 1 0 0 0 0 0 0 0 0 0
-3.6622 -1.3251 0.0452 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8874 -1.2105 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8863 -0.3990 0.0236 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5600 0.2513 -1.5831 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7233 1.6936 -1.2933 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4479 1.0319 -0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1638 3.6403 0.2749 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3318 3.0924 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6491 1.5734 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3160 3.7186 0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1220 2.5046 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8794 -3.5916 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7990 -2.8377 1.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6309 1.9851 -0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3068 -5.0381 0.5613 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1836 -4.2960 1.7720 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4587 0.4803 -1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7822 5.0057 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4049 2.3402 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7317 0.3205 -0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2055 1.2516 0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2510 5.1042 0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 -0.8355 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5493 1.1011 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9094 -0.9844 -0.2781 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3854 -0.0495 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4288 -7.2109 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 -2.0712 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6631 -0.2011 1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9835 -2.2184 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4587 -1.2855 0.8241 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6285 -4.1568 -1.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0019 -0.9885 0.8582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4760 -1.6344 -2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9302 -1.7397 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4003 -0.3596 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1825 0.2647 -2.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6139 1.5053 -2.3701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7928 1.4109 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8381 3.7763 -1.8484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3830 3.0508 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 3.8565 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7965 4.5786 0.1785 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3481 -3.6081 -0.6533 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1620 -3.2724 1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7398 -2.2814 1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1933 -2.4800 2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2908 1.6948 -1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2157 2.0230 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2809 2.9955 -0.6870 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9553 -5.3823 -0.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6849 -4.4010 2.7396 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8727 -4.6615 1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4497 -0.6690 -1.8396 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6941 3.1459 2.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8324 4.4767 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4168 4.8065 -1.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4950 -1.2277 -1.9495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 3.2011 1.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1354 -7.5816 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8321 -7.3595 -0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5003 -7.7817 0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0565 0.5125 1.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6564 6.4355 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6130 -3.0584 -0.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4499 -1.4024 1.2524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1613 -4.6917 -1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8498 -3.8672 -0.3020 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3443 -4.8259 -0.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 19 1 0 0 0 0
2 18 1 0 0 0 0
2 20 1 0 0 0 0
3 17 1 0 0 0 0
3 68 1 0 0 0 0
4 29 1 0 0 0 0
4 30 1 0 0 0 0
5 21 1 0 0 0 0
5 69 1 0 0 0 0
6 29 1 0 0 0 0
6 41 1 0 0 0 0
7 31 1 0 0 0 0
7 72 1 0 0 0 0
8 33 1 0 0 0 0
8 73 1 0 0 0 0
9 32 2 0 0 0 0
10 36 1 0 0 0 0
10 78 1 0 0 0 0
11 37 2 0 0 0 0
12 38 2 0 0 0 0
13 42 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 47 1 0 0 0 0
16 18 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 20 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 22 1 0 0 0 0
19 23 1 0 0 0 0
19 52 1 0 0 0 0
20 28 1 0 0 0 0
20 53 1 0 0 0 0
21 22 1 0 0 0 0
21 24 1 0 0 0 0
21 32 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 2 0 0 0 0
23 31 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 33 1 0 0 0 0
26 29 1 0 0 0 0
26 58 1 0 0 0 0
26 59 1 0 0 0 0
27 30 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
31 34 2 0 0 0 0
32 36 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 37 1 0 0 0 0
35 38 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
37 39 1 0 0 0 0
38 40 1 0 0 0 0
39 40 2 0 0 0 0
39 42 1 0 0 0 0
40 43 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
41 76 1 0 0 0 0
42 44 2 0 0 0 0
43 45 2 0 0 0 0
43 77 1 0 0 0 0
44 45 1 0 0 0 0
44 79 1 0 0 0 0
45 80 1 0 0 0 0
46 81 1 0 0 0 0
46 82 1 0 0 0 0
46 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[(2R,4S,5S,6S)-5-hydroxy-4-[(2S)-2-methoxymorpholin-4-yl]-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,1-3H3/t14-,17-,19-,21-,22-,27+,32-/m0/s1
4.3 InChlKey
CTMCWCONSULRHO-UHQPFXKFSA-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)N6CCOC(C6)OC)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)N6CCO[C@@H](C6)OC)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
