3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 87 0 1 0 0 0 0 0999 V2000
-6.3033 -0.1063 0.0393 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1727 1.8405 0.1822 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9769 1.0993 0.4872 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2715 -3.7595 0.1019 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.1113 -2.3527 -0.1922 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1601 3.6667 1.3822 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6371 -1.1298 -0.8198 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4247 2.6858 0.4279 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6101 5.6751 -1.1790 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4290 7.6406 0.3295 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4623 -2.8641 -0.6597 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1239 0.8308 0.5599 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2009 -4.7446 -0.5613 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4758 -1.5588 -0.2771 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.2095 -0.7668 0.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.1252 0.4327 0.6623 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9249 -1.4089 -0.4536 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7625 -0.3373 1.1348 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5207 1.5576 -0.2022 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.3022 0.7120 0.1305 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0330 -2.9477 -0.2505 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7756 -2.4423 0.3040 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9296 -3.8620 0.5720 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2303 1.5042 -0.6584 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6271 1.3890 -1.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4420 2.9985 -0.9251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3335 3.8712 0.0643 C 0 0 2 0 0 0 0 0 0 0 0 0
1.2148 1.1411 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8364 3.5815 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1751 2.1103 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5991 -0.2082 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0883 5.3240 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 1.7166 0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9256 -0.5917 -0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8797 0.3712 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9664 -3.2791 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7467 6.3172 0.7047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3027 -2.0165 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2857 -0.0156 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7091 -2.4043 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6662 -1.4387 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0817 -3.7500 -0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9961 -1.8184 0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4082 -4.1242 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3632 -3.1606 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5345 -5.3779 0.5283 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5588 -1.3024 1.8135 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4190 0.8626 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1660 -1.4403 -1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0809 -1.1955 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 0.0932 2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0895 2.4684 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3160 0.2646 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9939 -3.0297 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0439 -3.3042 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7983 -2.2145 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6133 -4.9023 0.4449 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8885 -3.6346 1.6434 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5601 0.9805 -1.5665 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6720 1.3569 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1308 0.4842 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1395 2.2305 -2.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5079 3.2448 -0.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0998 3.2228 -1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2653 4.0716 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3158 3.9961 0.8907 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4895 4.0004 2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9401 -3.1410 1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9886 -3.0978 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7011 -4.3087 0.2006 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 6.1648 1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8326 6.2164 0.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 -0.8233 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1665 3.5368 0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5276 7.7598 0.4578 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7595 -1.0862 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7066 -5.1664 -0.1149 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3953 -3.4545 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1423 -4.6470 1.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6998 -5.9602 0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2229 -6.0590 1.0384 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 17 1 0 0 0 0
2 19 1 0 0 0 0
2 20 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 22 1 0 0 0 0
5 36 1 0 0 0 0
6 27 1 0 0 0 0
6 67 1 0 0 0 0
7 31 1 0 0 0 0
7 73 1 0 0 0 0
8 33 1 0 0 0 0
8 74 1 0 0 0 0
9 32 2 0 0 0 0
10 37 1 0 0 0 0
10 75 1 0 0 0 0
11 38 2 0 0 0 0
12 39 2 0 0 0 0
13 42 1 0 0 0 0
13 46 1 0 0 0 0
14 15 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 16 1 0 0 0 0
15 18 1 0 0 0 0
15 47 1 0 0 0 0
16 19 1 0 0 0 0
16 48 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
18 20 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 25 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
21 23 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 26 1 0 0 0 0
24 28 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 27 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
27 29 1 0 0 0 0
27 32 1 0 0 0 0
28 30 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 33 1 0 0 0 0
31 34 2 0 0 0 0
32 37 1 0 0 0 0
33 35 2 0 0 0 0
34 35 1 0 0 0 0
34 38 1 0 0 0 0
35 39 1 0 0 0 0
36 68 1 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 71 1 0 0 0 0
37 72 1 0 0 0 0
38 40 1 0 0 0 0
39 41 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
42 44 2 0 0 0 0
43 45 2 0 0 0 0
43 76 1 0 0 0 0
44 45 1 0 0 0 0
44 77 1 0 0 0 0
45 78 1 0 0 0 0
46 79 1 0 0 0 0
46 80 1 0 0 0 0
46 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(7S,9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-7-[[(2S,4R,6S,7S,9R,10S)-10-methoxy-6-methyl-5,8,11-trioxa-1-azatricyclo[7.4.0.02,7]tridecan-4-yl]oxy]-8,10-dihydro-7H-tetracene-5,12-dione
4.2 InChl
InChI=1S/C32H35NO13/c1-13-29-16(33-7-8-43-31(42-3)30(33)46-29)9-20(44-13)45-18-11-32(40,19(35)12-34)10-15-22(18)28(39)24-23(26(15)37)25(36)14-5-4-6-17(41-2)21(14)27(24)38/h4-6,13,16,18,20,29-31,34,37,39-40H,7-12H2,1-3H3/t13-,16-,18-,20-,29+,30+,31-,32-/m0/s1
4.3 InChlKey
SLURUCSFDHKXFR-WWMWMSKMSA-N
4.4 Canonical SMILES
CC1C2C(CC(O1)OC3CC(CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCOC(C7O2)OC
4.5 lsomeric SMILES
C[C@H]1[C@@H]2[C@H](C[C@@H](O1)O[C@H]3C[C@@](CC4=C3C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=CC=C6)OC)O)(C(=O)CO)O)N7CCO[C@@H]([C@H]7O2)OC
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
