3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
-7.4059 -0.0148 2.2108 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2011 -0.7020 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6770 2.0430 1.9613 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4411 2.1788 0.4053 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7222 -2.7061 -1.3159 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9816 1.7606 0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2773 -3.2778 -1.7779 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5908 -1.7332 0.6000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0507 2.6859 -2.3687 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0414 -1.9763 1.2992 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4764 2.2972 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
8.9721 -1.5550 2.0187 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5469 0.8023 1.0399 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.9276 -0.0914 -0.1532 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1794 1.4719 0.7511 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8799 -1.1866 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1404 0.5319 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4604 -0.6800 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6293 1.8466 1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7341 1.0307 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4252 -1.6026 -0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6889 0.1104 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0219 -1.1596 -0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3500 0.5223 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0182 -2.0220 -1.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3520 -0.3388 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6857 -1.6094 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0412 0.0630 -0.8477 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9977 -0.6461 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3366 -0.2376 -0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4164 1.1778 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7126 0.8794 -0.8902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7496 1.5881 -1.6182 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3422 -0.9941 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7516 -0.5530 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 1.3210 -0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1277 0.5637 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6700 1.8801 1.4436 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4669 0.9716 -0.1697 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7146 -1.2619 1.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4233 0.2621 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0480 -0.8523 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1872 -1.4993 1.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
9.8472 0.7116 0.5225 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0074 0.5312 -1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3300 2.2914 0.0356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0812 -1.6443 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0067 -1.9905 0.3546 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5785 1.3702 1.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8016 2.5024 0.4803 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3467 2.4667 2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2482 -0.4812 2.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.3891 -1.2426 -0.7468 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9872 2.6857 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0792 -2.2886 -1.6783 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6834 1.7333 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -3.4956 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3439 1.2826 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7740 2.9310 1.7278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 1.5762 1.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7701 1.8397 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4347 -2.1330 1.9163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9969 2.8879 -2.3182 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2855 -2.4369 2.5003 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1381 -1.1918 1.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8069 -0.7392 2.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1894 0.9681 1.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4859 -0.0799 0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9825 1.5981 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5302 -2.2927 2.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 52 1 0 0 0 0
2 14 1 0 0 0 0
2 53 1 0 0 0 0
3 15 1 0 0 0 0
3 54 1 0 0 0 0
4 20 2 0 0 0 0
5 21 2 0 0 0 0
6 24 1 0 0 0 0
6 38 1 0 0 0 0
7 25 1 0 0 0 0
7 57 1 0 0 0 0
8 29 1 0 0 0 0
8 43 1 0 0 0 0
9 33 1 0 0 0 0
9 63 1 0 0 0 0
10 34 2 0 0 0 0
11 36 2 0 0 0 0
12 42 1 0 0 0 0
12 70 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 45 1 0 0 0 0
15 17 1 0 0 0 0
15 46 1 0 0 0 0
16 18 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 2 0 0 0 0
17 20 1 0 0 0 0
18 21 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
22 23 1 0 0 0 0
22 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 55 1 0 0 0 0
28 29 1 0 0 0 0
28 31 2 0 0 0 0
29 30 2 0 0 0 0
30 32 1 0 0 0 0
30 34 1 0 0 0 0
31 33 1 0 0 0 0
31 56 1 0 0 0 0
32 33 2 0 0 0 0
32 36 1 0 0 0 0
34 35 1 0 0 0 0
35 37 2 0 0 0 0
35 40 1 0 0 0 0
36 37 1 0 0 0 0
37 39 1 0 0 0 0
38 58 1 0 0 0 0
38 59 1 0 0 0 0
38 60 1 0 0 0 0
39 41 2 0 0 0 0
39 61 1 0 0 0 0
40 42 2 0 0 0 0
40 62 1 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
43 64 1 0 0 0 0
43 65 1 0 0 0 0
43 66 1 0 0 0 0
44 67 1 0 0 0 0
44 68 1 0 0 0 0
44 69 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4,7-dihydroxy-1-methoxy-6-methyl-2-[(6R,7R,8S)-4,6,7,8-tetrahydroxy-1-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-2-yl]anthracene-9,10-dione
4.2 InChl
InChI=1S/C32H26O12/c1-10-5-11-12(6-16(10)33)26(38)23-21(25(11)37)17(34)7-13(29(23)43-3)14-8-18(35)22-24(30(14)44-4)28(40)20-15(27(22)39)9-19(36)32(2,42)31(20)41/h5-8,19,31,33-36,41-42H,9H2,1-4H3/t19-,31+,32-/m1/s1
4.3 InChlKey
HMIMHGZMSJACHB-ILTAKGHYSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1O)C(=O)C3=C(C(=CC(=C3C2=O)O)C4=CC(=C5C(=C4OC)C(=O)C6=C(C5=O)C[C@H]([C@@]([C@H]6O)(C)O)O)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
