3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 81 0 1 0 0 0 0 0999 V2000
-1.8609 -3.2582 1.4674 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7335 2.8871 0.3061 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9527 -1.0143 2.9771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6966 -1.9131 2.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1311 0.6525 2.3792 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0488 -3.4377 -2.2780 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0329 2.0819 1.3157 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 -3.7090 -0.0906 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 3.6909 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6971 3.5923 -1.9039 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6575 -4.3379 -1.2338 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0005 -1.4272 0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6869 0.1511 0.8798 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.7872 -1.9215 -0.5846 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3125 0.6025 -0.1401 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5319 -0.5006 -1.1893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3001 -2.0812 0.8797 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1669 -2.9886 -1.5017 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4553 2.0698 -0.6399 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2160 0.3035 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8345 -0.9328 1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -2.2170 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9027 2.5547 -0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -3.0250 -1.3539 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3357 0.9835 1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9790 -2.6074 -0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7911 2.0464 0.3741 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7321 2.2549 -1.9844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3609 3.5504 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0354 -5.2974 -2.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1137 -4.3852 -1.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1142 2.5242 0.4057 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4476 -2.6565 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 4.0180 -1.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5495 3.5026 -0.4880 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4248 -1.2466 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5764 1.0030 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7955 2.4780 0.0418 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0079 0.2873 1.5089 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1390 2.6851 0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2744 1.7351 1.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7356 3.3023 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8801 -2.0114 -0.5809 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2786 0.4989 0.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3863 -0.2502 -1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6587 -0.5194 -1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3833 -2.7076 -2.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2793 1.7964 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5782 3.3154 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2731 1.8175 -1.9489 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4659 -3.3823 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2057 2.6368 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7032 3.9869 -2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5380 -6.2706 -2.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0857 -4.9838 -3.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0008 -5.5170 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4683 -5.4227 -1.3163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -3.8954 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4690 -3.9541 -2.3002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 -2.0448 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7103 -0.0547 2.8939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0066 4.7855 -2.1241 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5694 3.8769 -0.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -0.6150 0.4865 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7187 -1.9164 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9467 -1.5786 -0.3685 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5805 0.9042 -0.7635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2973 0.6908 -1.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0042 2.8199 0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7999 -0.0554 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0579 -0.3361 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2381 3.7233 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9686 2.5034 0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2800 1.8185 2.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5676 2.0287 2.7098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8812 2.5352 1.1732 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4022 4.2332 -2.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 51 1 0 0 0 0
2 19 1 0 0 0 0
2 52 1 0 0 0 0
3 21 2 0 0 0 0
4 22 1 0 0 0 0
4 60 1 0 0 0 0
5 25 1 0 0 0 0
5 61 1 0 0 0 0
6 24 2 0 0 0 0
7 32 1 0 0 0 0
7 76 1 0 0 0 0
8 33 2 0 0 0 0
9 42 1 0 0 0 0
9 77 1 0 0 0 0
10 42 2 0 0 0 0
11 18 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 33 1 0 0 0 0
12 36 1 0 0 0 0
12 64 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 21 1 0 0 0 0
17 22 1 0 0 0 0
18 24 1 0 0 0 0
18 47 1 0 0 0 0
19 23 1 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 25 2 0 0 0 0
22 26 2 0 0 0 0
23 27 2 0 0 0 0
23 29 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 33 1 0 0 0 0
27 32 1 0 0 0 0
28 48 1 0 0 0 0
28 49 1 0 0 0 0
28 50 1 0 0 0 0
29 34 2 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
30 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 35 2 0 0 0 0
34 35 1 0 0 0 0
34 62 1 0 0 0 0
35 63 1 0 0 0 0
36 65 1 0 0 0 0
36 66 1 0 0 0 0
37 38 1 0 0 0 0
37 67 1 0 0 0 0
37 68 1 0 0 0 0
38 40 1 0 0 0 0
38 42 1 0 0 0 0
38 69 1 0 0 0 0
39 41 1 0 0 0 0
39 70 1 0 0 0 0
39 71 1 0 0 0 0
40 41 1 0 0 0 0
40 72 1 0 0 0 0
40 73 1 0 0 0 0
41 74 1 0 0 0 0
41 75 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[[[(4S,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methyl]piperidine-3-carboxylic acid
4.2 InChl
InChI=1S/C29H35N3O10/c1-28(41)14-7-4-8-17(33)18(14)22(34)19-15(28)10-16-21(31(2)3)23(35)20(25(37)29(16,42)24(19)36)26(38)30-12-32-9-5-6-13(11-32)27(39)40/h4,7-8,13,15-16,21,33-34,37,41-42H,5-6,9-12H2,1-3H3,(H,30,38)(H,39,40)/t13?,15?,16?,21-,28+,29-/m0/s1
4.3 InChlKey
PHNFFWXQFYGESU-MMNKWNTNSA-N
4.4 Canonical SMILES
C[C@@]1(C2CC3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC(C5)C(=O)O)N(C)C)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
