3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
1.6166 -0.4207 -1.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8817 -1.7805 0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2025 -2.7143 1.6718 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6371 -4.5540 -1.3541 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5250 0.6553 -0.4509 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5502 -2.5049 -2.4740 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2189 -0.1638 -2.3977 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2017 4.2022 0.2766 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8086 1.8095 2.5036 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1110 2.7571 1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6962 -1.1614 -0.4686 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4747 -1.7359 0.7676 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0905 -3.2001 1.1239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3817 -3.5631 0.8643 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7401 -3.3408 -0.6189 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2086 -2.3558 -1.2987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4574 -0.2123 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3331 -0.8670 1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5921 0.3355 1.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6484 -4.9993 1.3347 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1054 0.7220 -0.5828 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3908 0.0741 2.1189 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4144 0.1536 -1.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7124 1.9613 -1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2708 3.2185 -0.7322 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0636 1.7676 0.2727 C 0 0 2 0 0 0 0 0 0 0 0 0
3.7697 3.0752 -0.4747 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7230 1.2518 1.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6142 0.9308 -0.8801 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7627 1.4635 0.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5599 1.5200 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6056 1.1465 -1.8461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9025 2.2135 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7414 1.8914 -1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8896 2.4244 -0.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 -3.8904 0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3378 -3.3927 2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -2.9622 -0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0240 -1.0240 2.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6905 -5.2827 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4960 -5.0873 2.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -5.7242 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7332 0.8845 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3529 0.6563 3.0342 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3477 -2.1638 1.2313 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6278 2.0487 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1150 1.8769 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1315 -2.9555 1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 4.0919 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7477 3.4156 0.2128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6244 1.7952 1.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2989 3.0772 -1.4358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9910 -4.3885 -2.2448 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0517 1.4469 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7345 0.5670 0.9456 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0395 2.3166 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5133 0.7415 -2.8504 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0044 4.9980 -0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 2.0560 -2.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7777 3.0032 -0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4340 2.4574 2.5711 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 12 1 0 0 0 0
2 45 1 0 0 0 0
3 14 1 0 0 0 0
3 48 1 0 0 0 0
4 15 1 0 0 0 0
4 53 1 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
6 16 2 0 0 0 0
7 23 2 0 0 0 0
8 27 1 0 0 0 0
8 58 1 0 0 0 0
9 28 2 0 0 0 0
10 33 1 0 0 0 0
10 61 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 18 1 0 0 0 0
13 14 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 20 1 0 0 0 0
15 16 1 0 0 0 0
15 38 1 0 0 0 0
17 19 2 0 0 0 0
17 23 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 22 1 0 0 0 0
19 28 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 24 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
23 29 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
25 27 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 31 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
28 30 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 33 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 34 2 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,3R,4aS,12bR)-2,3,4a,8-tetrahydroxy-12b-[(2R,5R,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
4.2 InChl
InChI=1S/C25H26O10/c1-11-14(26)6-7-16(34-11)35-25-18-13(19(28)17-12(20(18)29)4-3-5-15(17)27)8-9-24(25,33)10-23(2,32)21(30)22(25)31/h3-5,8-9,11,14,16,21,26-27,30,32-33H,6-7,10H2,1-2H3/t11-,14+,16+,21+,23+,24+,25-/m0/s1
4.3 InChlKey
CKZNKYSWWCSICZ-XRNHESMJSA-N
4.4 Canonical SMILES
C[C@H]1[C@@H](CC[C@H](O1)O[C@@]23C(=O)[C@H]([C@](C[C@@]2(C=CC4=C3C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C)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
