3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 79 0 1 0 0 0 0 0999 V2000
-5.1870 -3.0231 -1.0380 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.6988 4.9639 0.3699 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3271 0.4662 -1.5258 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3916 -2.8930 1.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6373 -1.7432 0.3173 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0716 0.0780 3.6370 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2349 0.6329 1.3888 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9072 -0.4549 -1.1325 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5809 4.3447 0.2374 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.5311 3.7078 1.0574 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9372 3.9505 -1.1632 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4701 2.6421 0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6210 5.1107 0.9949 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6635 2.6113 -1.1602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4767 1.3977 1.4702 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1115 2.1378 -2.5451 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1943 0.5894 -2.6686 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9913 -0.0451 -1.4969 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0068 -1.5882 -1.4432 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5929 0.4765 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -2.8615 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7846 0.0038 -2.8204 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4989 -2.0397 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2854 -2.0319 1.2538 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5838 -0.8096 2.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3419 0.0050 2.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 -2.2401 -2.5233 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6050 0.2433 2.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1227 -4.1366 0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3263 -3.3365 2.0941 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7468 -0.1041 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7924 -0.9926 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7438 -2.3492 -0.4022 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7208 -1.4416 -1.4366 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0380 -1.2706 -2.0882 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4892 3.7640 2.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5703 4.7188 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0369 3.8795 -1.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2408 2.3722 -0.4704 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4794 3.0758 0.5559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2642 5.4361 1.9785 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5102 4.4926 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9218 6.0058 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9911 1.8738 -0.7254 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5367 2.6626 -0.4983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 1.7201 2.5117 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 2.5225 -3.3175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0952 2.5729 -2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7310 0.3909 -3.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5630 0.2959 -0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9849 -1.9540 -1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1509 0.4529 0.4684 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2414 0.0084 -1.8716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1978 0.5710 -3.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8251 -1.0278 -3.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7471 -1.7149 0.3548 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3058 -0.1401 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0120 -1.1228 3.0992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8006 -3.3317 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5339 -1.9444 -3.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9242 -1.9780 -2.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1225 -0.2286 3.0393 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0311 1.1990 2.5013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4424 -0.3959 1.8843 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9934 -4.6435 -0.3485 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6179 -4.8526 0.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4342 -3.9129 -0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7331 -2.4975 2.6681 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7060 -3.9389 2.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 -3.9576 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9993 0.1045 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6930 0.3045 -2.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7439 -3.0253 2.8668 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9700 -2.9709 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8435 -1.6524 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2375 -0.2109 -2.2781 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0718 -1.7935 -3.0495 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
1 34 1 0 0 0 0
2 9 1 0 0 0 0
2 10 1 0 0 0 0
3 18 1 0 0 0 0
3 72 1 0 0 0 0
4 24 1 0 0 0 0
4 73 1 0 0 0 0
5 23 2 0 0 0 0
6 26 2 0 0 0 0
7 15 1 0 0 0 0
7 26 1 0 0 0 0
7 52 1 0 0 0 0
8 32 1 0 0 0 0
8 34 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 14 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 15 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
14 16 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
16 17 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
19 23 1 0 0 0 0
19 27 1 0 0 0 0
19 51 1 0 0 0 0
20 28 1 0 0 0 0
20 31 2 0 0 0 0
21 23 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
24 25 1 0 0 0 0
24 56 1 0 0 0 0
25 26 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
32 33 2 0 0 0 0
33 74 1 0 0 0 0
34 35 1 0 0 0 0
35 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3S,7S,10R,11S,12S,16R)-7,11-dihydroxy-8,8,10,12,16-pentamethyl-3-[(E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-17-oxa-4-azabicyclo[14.1.0]heptadecane-5,9-dione
4.2 InChl
InChI=1S/C27H42N2O5S/c1-15-9-8-10-27(7)22(34-27)12-20(16(2)11-19-14-35-18(4)28-19)29-23(31)13-21(30)26(5,6)25(33)17(3)24(15)32/h11,14-15,17,20-22,24,30,32H,8-10,12-13H2,1-7H3,(H,29,31)/b16-11+/t15-,17+,20-,21-,22-,24-,27+/m0/s1
4.3 InChlKey
FABUFPQFXZVHFB-PVYNADRNSA-N
4.4 Canonical SMILES
CC1CCCC2(C(O2)CC(NC(=O)CC(C(C(=O)C(C1O)C)(C)C)O)C(=CC3=CSC(=N3)C)C)C
4.5 lsomeric SMILES
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)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
