3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 87 0 1 0 0 0 0 0999 V2000
4.5362 -0.2590 0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7599 1.9130 2.0253 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7121 2.3115 -0.1417 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4510 5.8001 0.2154 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7880 -1.2809 -1.4761 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7941 2.5378 -2.4377 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4236 -2.2965 -0.1749 N 0 0 0 0 0 0 0 0 0 0 0 0
7.6825 -4.0452 -0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
-8.7229 -1.7307 -0.9507 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2324 2.1651 0.7113 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1982 3.3088 0.8645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6359 0.8270 0.1790 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3862 3.6540 -0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1138 4.4330 -0.0153 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4097 2.6145 -0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3076 0.4669 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1783 0.0513 0.6201 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1726 0.9358 -0.1792 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0319 4.3596 -1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4449 -3.5330 -0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2953 -2.2865 1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2153 0.2103 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8766 -3.9612 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7095 -2.7457 0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5219 -1.2767 -0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5696 -1.4286 0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5260 2.9691 -1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5483 0.9209 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0407 -4.4917 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6075 1.3969 1.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6747 0.5320 -0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0167 0.5064 0.3211 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0807 0.0994 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4901 0.0677 0.1569 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0520 -1.3446 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3827 1.0516 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8554 -2.1523 1.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3809 -3.4393 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2193 -2.9881 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0772 -3.8729 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 4.2156 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5199 3.0441 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5099 0.9578 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0092 4.2520 -1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1130 2.7452 -0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7043 4.0473 0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2012 1.8565 -0.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8659 3.5296 0.2293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0990 2.8010 -1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2309 0.4929 1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1510 0.3784 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2072 0.5741 -1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8745 -3.4149 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 -4.2996 -0.3517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8462 -2.9618 1.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3383 -1.2906 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4411 4.7283 -2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8072 5.0184 -0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3052 0.1819 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3233 -3.2484 -1.9775 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8430 -4.9391 -1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2923 -2.8228 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1911 -1.9866 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1595 2.7371 2.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5324 -1.5974 1.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1737 -2.0421 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6461 -1.8000 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6390 6.2617 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6282 -4.5953 0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5644 -3.7983 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0225 -5.4795 -0.8248 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5285 0.5485 2.5254 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5233 1.9505 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7949 2.0928 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5797 0.1972 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1721 0.8122 1.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9500 -0.2181 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4850 0.4181 1.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4296 0.8174 -1.6794 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0034 2.0753 -0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4066 1.0369 -0.2187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3092 -1.8068 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2478 -4.1034 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7538 -3.2775 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4953 -4.8718 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 25 1 0 0 0 0
2 10 1 0 0 0 0
2 64 1 0 0 0 0
3 18 1 0 0 0 0
3 27 1 0 0 0 0
4 14 1 0 0 0 0
4 68 1 0 0 0 0
5 25 2 0 0 0 0
6 27 2 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 25 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
9 35 1 0 0 0 0
9 39 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 16 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 19 1 0 0 0 0
14 46 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 22 2 0 0 0 0
16 50 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 26 1 0 0 0 0
17 51 1 0 0 0 0
18 28 1 0 0 0 0
18 52 1 0 0 0 0
19 27 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 23 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 24 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 32 1 0 0 0 0
31 75 1 0 0 0 0
32 33 2 0 0 0 0
32 76 1 0 0 0 0
33 34 1 0 0 0 0
33 77 1 0 0 0 0
34 35 1 0 0 0 0
34 36 1 0 0 0 0
34 78 1 0 0 0 0
35 37 2 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
37 38 1 0 0 0 0
37 82 1 0 0 0 0
38 40 2 0 0 0 0
38 83 1 0 0 0 0
39 40 1 0 0 0 0
39 84 1 0 0 0 0
40 85 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S,3S,4E,6S,7R,10R)-7,10-dihydroxy-3,7-dimethyl-12-oxo-2-[(2E,4E,6R)-6-pyridin-2-ylhepta-2,4-dien-2-yl]-1-oxacyclododec-4-en-6-yl] 4-methylpiperazine-1-carboxylate
4.2 InChl
InChI=1S/C31H45N3O6/c1-22(26-11-6-7-16-32-26)9-8-10-23(2)29-24(3)12-13-27(39-30(37)34-19-17-33(5)18-20-34)31(4,38)15-14-25(35)21-28(36)40-29/h6-13,16,22,24-25,27,29,35,38H,14-15,17-21H2,1-5H3/b9-8+,13-12+,23-10+/t22-,24+,25-,27+,29-,31-/m1/s1
4.3 InChlKey
YOIQWBAHJZGRFW-WVRLKXNASA-N
4.4 Canonical SMILES
CC1C=CC(C(CCC(CC(=O)OC1C(=CC=CC(C)C2=CC=CC=N2)C)O)(C)O)OC(=O)N3CCN(CC3)C
4.5 lsomeric SMILES
C[C@H]1/C=C/[C@@H]([C@](CC[C@H](CC(=O)O[C@@H]1/C(=C/C=C/[C@@H](C)C2=CC=CC=N2)/C)O)(C)O)OC(=O)N3CCN(CC3)C
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
