3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99100 0 1 0 0 0 0 0999 V2000
2.4093 0.3989 -0.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5885 3.0805 -0.2134 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2043 1.9146 -0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7825 -2.1601 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 -2.2116 -0.5995 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7700 0.4505 2.1837 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8492 -0.4737 -0.7085 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5549 -0.5736 1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4257 -2.6082 1.6679 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7790 2.6556 0.1188 N 0 0 1 0 0 0 0 0 0 0 0 0
5.9261 -1.7930 0.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 0.7323 -0.2443 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7207 2.1246 -0.8552 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1393 -0.4846 -0.5965 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7339 2.6037 -0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3049 2.6321 0.8243 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4517 -1.6881 0.3563 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3166 0.9702 0.3664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0975 -0.1432 1.0730 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1044 -0.7957 0.1129 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6818 3.3514 0.8251 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0450 2.2595 -2.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5483 1.6586 0.9168 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4904 -2.9053 0.2327 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4192 -0.5366 -0.5886 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0206 0.1949 0.7409 C 0 0 2 0 0 0 0 0 0 0 0 0
5.9815 0.2743 -0.5450 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -0.9096 -2.0665 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0984 1.3397 -1.2003 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0216 -2.0488 -0.5671 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3986 3.3601 1.8259 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9347 -2.5558 0.5482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7304 2.0378 2.4027 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0555 -4.0495 1.1627 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8516 0.1628 -1.8287 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5625 -2.8545 -1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7012 3.6594 -0.4371 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9431 2.4682 -1.7773 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0799 -2.7771 1.4728 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8233 -2.4548 -0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1375 -4.3056 -1.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 0.8274 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8946 -0.1851 -0.4064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4038 1.9953 -1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8106 3.6262 -1.0181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 1.6093 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4160 -1.3253 1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8045 1.5404 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3817 -0.8666 1.4693 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5281 -1.2889 -0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9690 3.6319 1.8432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5059 4.3221 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3177 1.7560 -2.9924 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0536 3.3144 -2.6568 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0436 1.8762 -2.5880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5776 1.6453 0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 -3.3337 -0.7755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9364 0.1706 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6275 0.7405 0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6275 -0.1438 -1.3240 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2905 -1.0205 -2.3899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2356 -0.1819 -2.7171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2613 -1.8534 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5101 0.8974 -2.0138 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4392 -2.5185 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8897 3.4467 2.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5325 2.8148 1.9997 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1561 4.3714 1.4830 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3762 3.9667 -0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8075 1.8934 2.9743 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5113 1.4282 2.8712 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0577 3.0775 2.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0146 -3.7124 2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9193 -4.4523 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7771 -4.8738 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1820 -0.3231 -2.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7599 0.1765 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 1.1885 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6559 -2.7997 -1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1789 -2.4641 -2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4881 3.1826 -1.0326 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1732 4.3307 -1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1740 4.2637 0.3451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8115 -2.5751 -0.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5126 2.9749 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3006 3.2268 -2.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6412 2.0973 -2.5338 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0924 0.7842 2.7961 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1008 0.4039 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5155 -0.6454 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5759 -2.3587 2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3374 -3.2235 0.8017 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6923 -3.5944 1.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2927 -2.8608 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6210 -1.7889 -0.4911 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3466 -3.2872 0.3378 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0530 -4.4212 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5957 -4.8779 -2.4823 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4544 -4.7575 -0.7233 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 13 1 0 0 0 0
2 69 1 0 0 0 0
3 18 1 0 0 0 0
3 29 1 0 0 0 0
4 17 1 0 0 0 0
4 84 1 0 0 0 0
5 30 1 0 0 0 0
5 32 1 0 0 0 0
6 19 1 0 0 0 0
6 88 1 0 0 0 0
7 25 1 0 0 0 0
7 89 1 0 0 0 0
8 26 1 0 0 0 0
8 90 1 0 0 0 0
9 32 2 0 0 0 0
10 21 1 0 0 0 0
10 23 1 0 0 0 0
10 37 1 0 0 0 0
11 20 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 42 1 0 0 0 0
13 15 1 0 0 0 0
13 22 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 43 1 0 0 0 0
15 16 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
16 31 1 0 0 0 0
16 46 1 0 0 0 0
17 24 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 48 1 0 0 0 0
19 20 1 0 0 0 0
19 49 1 0 0 0 0
20 27 1 0 0 0 0
20 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 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
23 26 1 0 0 0 0
23 33 1 0 0 0 0
23 56 1 0 0 0 0
24 32 1 0 0 0 0
24 34 1 0 0 0 0
24 57 1 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
25 35 1 0 0 0 0
26 58 1 0 0 0 0
27 29 1 0 0 0 0
27 59 1 0 0 0 0
27 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
29 38 1 0 0 0 0
29 64 1 0 0 0 0
30 36 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
34 73 1 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
35 76 1 0 0 0 0
35 77 1 0 0 0 0
35 78 1 0 0 0 0
36 41 1 0 0 0 0
36 79 1 0 0 0 0
36 80 1 0 0 0 0
37 81 1 0 0 0 0
37 82 1 0 0 0 0
37 83 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 97 1 0 0 0 0
41 98 1 0 0 0 0
41 99 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-11-[(2S)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-2-ethyl-3,4,10,13-tetrahydroxy-3,5,6,8,10,12,14-heptamethyl-1-oxa-6-azacyclopentadecan-15-one
4.2 InChl
InChI=1S/C30H58N2O9/c1-12-22-30(8,38)25(35)20(6)32(11)15-16(2)14-29(7,37)26(18(4)23(33)19(5)27(36)40-22)41-28-24(34)21(31(9)10)13-17(3)39-28/h16-26,28,33-35,37-38H,12-15H2,1-11H3/t16-,17?,18+,19-,20-,21?,22-,23+,24?,25-,26-,28+,29-,30-/m1/s1
4.3 InChlKey
PXDYILJJHOVNLO-NDJYQBQTSA-N
4.4 Canonical SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](N(C[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O)C)O[C@H]2C(C(CC(O2)C)N(C)C)O)(C)O)C)C)C)O)(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
