3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
-1.6950 3.2985 0.1749 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 -2.2919 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4094 -2.6210 -0.2273 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0481 2.4307 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4951 1.7120 0.5158 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4189 -2.9254 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5431 0.3974 -0.2741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 0.1611 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0776 1.7285 -0.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 1.2656 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8058 -0.3504 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2328 0.9623 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7624 -0.2070 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2329 -0.3927 -0.8888 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4386 -0.6265 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2939 1.9962 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9965 -0.5839 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2311 1.0697 -0.5777 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5369 -1.1225 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9867 2.7896 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3506 2.5619 -0.2767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9149 -1.3037 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5104 -0.7052 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7816 -1.4611 -0.0998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 1.2745 0.2045 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 0.1675 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2170 -1.1535 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2342 -0.8674 1.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0076 0.4474 0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1522 -2.1953 0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7406 -0.9495 1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 -1.9123 0.2296 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9363 -0.5938 0.3757 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4248 -1.2536 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6501 0.4704 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1788 -1.6693 -0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6211 -1.4802 0.9446 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7862 0.2642 1.0989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9032 1.9271 -0.5723 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6625 3.8219 -0.0128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0226 3.4182 -0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3347 -2.3005 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7276 -1.5644 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8829 0.1891 -0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8834 -1.7748 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0013 -0.0201 2.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8317 -3.2280 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6429 3.3895 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1270 -0.0408 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2380 -1.0668 2.3510 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0111 -1.8049 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9975 -0.3887 0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4267 -3.0519 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4625 1.6813 0.6081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9512 -3.7707 0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 48 1 0 0 0 0
2 19 1 0 0 0 0
2 53 1 0 0 0 0
3 24 2 0 0 0 0
4 25 2 0 0 0 0
5 29 1 0 0 0 0
5 54 1 0 0 0 0
6 32 1 0 0 0 0
6 55 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 15 2 0 0 0 0
8 10 1 0 0 0 0
8 19 2 0 0 0 0
9 16 2 0 0 0 0
9 20 1 0 0 0 0
10 18 2 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
11 24 1 0 0 0 0
12 16 1 0 0 0 0
12 25 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
13 22 2 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
17 23 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
20 21 2 0 0 0 0
20 40 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
23 28 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
27 30 1 0 0 0 0
28 31 1 0 0 0 0
28 45 1 0 0 0 0
28 46 1 0 0 0 0
29 33 2 0 0 0 0
30 32 2 0 0 0 0
30 47 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 33 1 0 0 0 0
33 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,7,9,11-tetrahydroxy-3-pentylbenzo[a]tetracene-8,13-dione
4.2 InChl
InChI=1S/C27H22O6/c1-2-3-4-5-13-8-14-6-7-16-17(22(14)20(29)9-13)12-19-24(26(16)32)27(33)23-18(25(19)31)10-15(28)11-21(23)30/h6-12,28-30,32H,2-5H2,1H3
4.3 InChlKey
KQPKOQPRDHCAAB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCC1=CC(=C2C(=C1)C=CC3=C(C4=C(C=C32)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)O)O
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
