3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
-0.5943 -2.3872 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0951 2.1396 0.2932 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8852 -2.4889 -0.0105 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2912 2.8375 0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4186 -2.7742 -0.0946 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0450 1.1667 -0.1167 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9562 -0.8508 -0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0015 -0.9444 1.3009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6723 -0.2408 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7579 -0.4207 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8673 0.9684 0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5612 1.1685 0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5063 -1.0229 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9473 -0.8294 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2873 1.7598 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -0.6206 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4047 0.7712 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9678 -1.2676 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1948 1.6167 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 -0.0398 0.2240 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7286 1.9484 0.2120 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9870 1.3471 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1671 -2.3153 0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4496 -1.4113 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6685 1.3727 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8164 0.5812 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7071 -0.8078 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4241 -0.6473 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6630 2.5369 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1765 0.2992 -0.1666 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2588 -1.4448 -1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2052 2.8452 0.1443 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6589 3.0347 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7114 -2.7811 1.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2116 -2.6348 0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7732 -2.7504 -0.7699 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7742 2.4546 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5709 -1.4633 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2113 -2.7854 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3241 -3.1266 -0.1289 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0468 3.3193 -1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6590 2.9451 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7575 1.6958 -1.6453 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0687 0.9338 -0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2472 -0.3233 0.7319 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1893 -0.2943 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5525 -1.5477 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9833 -0.8003 -0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2356 -2.4380 -0.5714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 39 1 0 0 0 0
2 22 1 0 0 0 0
2 29 1 0 0 0 0
3 18 2 0 0 0 0
4 19 2 0 0 0 0
5 24 1 0 0 0 0
5 40 1 0 0 0 0
6 26 1 0 0 0 0
6 30 1 0 0 0 0
7 28 1 0 0 0 0
7 31 1 0 0 0 0
8 28 2 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 15 2 0 0 0 0
12 21 1 0 0 0 0
14 20 2 0 0 0 0
14 23 1 0 0 0 0
15 32 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
20 22 1 0 0 0 0
20 28 1 0 0 0 0
21 22 2 0 0 0 0
21 33 1 0 0 0 0
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
24 27 2 0 0 0 0
25 26 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
27 38 1 0 0 0 0
29 41 1 0 0 0 0
29 42 1 0 0 0 0
29 43 1 0 0 0 0
30 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 10,12-dihydroxy-3,8-dimethoxy-1-methyl-6,11-dioxotetracene-2-carboxylate
4.2 InChl
InChI=1S/C23H18O8/c1-9-16-10(6-15(30-3)17(9)23(28)31-4)5-12-19(21(16)26)22(27)18-13(20(12)25)7-11(29-2)8-14(18)24/h5-8,24,26H,1-4H3
4.3 InChlKey
BXLGPMDGOMEFBX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C(=CC2=CC3=C(C(=C12)O)C(=O)C4=C(C3=O)C=C(C=C4O)OC)OC)C(=O)OC
4.5 lsomeric SMILES
-
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
