3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
115117 0 1 0 0 0 0 0999 V2000
-1.8266 -2.0470 -1.4774 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8167 1.0332 -1.5426 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7509 -3.9706 0.2205 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8357 1.2677 0.7815 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5653 -2.1694 0.7325 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2525 1.1906 -0.6522 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0649 3.8280 0.5329 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3690 1.8648 2.1888 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2587 -0.8118 -2.2090 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3611 0.2717 2.0635 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3521 -0.3380 -0.0033 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0114 -3.2046 1.8767 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1823 3.2120 -0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5281 -1.4964 -0.4203 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4651 -1.9532 -1.0429 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3663 -1.0713 -2.0268 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0803 -3.3927 -0.8007 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4562 0.3940 -1.5012 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5547 -3.4459 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5151 1.2415 -2.2500 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9530 -2.4895 0.8276 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6637 3.5251 0.5781 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9686 1.9527 -0.4620 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7129 -1.4845 -0.5099 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1587 -1.1238 -3.4684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3551 2.5790 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0657 -4.3007 -2.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3424 2.8375 1.9205 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1429 -1.6250 -1.0423 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3154 -1.6670 0.0403 C 0 0 2 0 0 0 0 0 0 0 0 0
4.5562 0.6390 1.3562 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1661 -1.1778 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0048 2.0788 1.9508 C 0 0 2 0 0 0 0 0 0 0 0 0
5.2225 -0.6636 0.8053 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4757 -2.5114 1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1610 1.7468 0.3277 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8824 -1.8547 1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4206 -1.6480 1.7522 C 0 0 1 0 0 0 0 0 0 0 0 0
2.3354 2.0252 -1.2307 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9463 2.2025 -3.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2664 -2.8056 2.1555 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9413 4.8663 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1361 -2.6458 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4658 1.2513 2.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3130 2.4089 -0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 2.9399 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0973 -2.3782 3.0483 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8115 3.4865 -1.3699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4136 4.4517 -0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4993 -1.0183 0.5506 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4325 -1.4516 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3943 -1.4474 -2.0427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7955 0.2956 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 -4.4714 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2110 -3.2642 -1.1716 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2319 0.5870 -2.7640 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7074 -1.4555 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2140 2.7355 -0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4687 -0.4299 -0.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5500 -0.6550 -4.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1190 -0.6081 -3.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2963 -2.1522 -3.8110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3986 3.0740 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1157 1.7886 -0.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5889 -3.9890 -2.8498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1872 -5.3364 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0992 -4.3248 -2.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3961 3.5567 2.7460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3234 -2.6648 -1.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6464 -1.1390 -0.6418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0557 1.3618 2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0833 -0.0878 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6241 -1.2136 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6141 2.5208 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0876 -2.9310 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5112 -1.4513 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2003 -0.5858 1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9826 -3.2916 0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3470 1.6745 -4.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7618 2.7100 -3.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3235 2.9863 -2.8529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7845 -2.3216 2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -3.8817 2.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2415 -2.4293 2.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9324 5.2183 -0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4073 5.6471 1.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8924 4.8182 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6230 -2.1286 -1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5053 -3.4320 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9105 -3.1400 -0.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4530 1.5266 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0074 2.1465 2.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6062 0.5487 3.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8499 1.6858 -1.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0289 2.8547 0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5538 3.5114 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0660 3.6219 3.0513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0727 2.2913 2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6356 -2.5022 -0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7221 -2.0223 3.8729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2401 -3.4589 2.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0466 -2.2271 3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2221 2.3310 2.1647 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1078 0.1128 -1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 1.0696 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0198 0.0793 0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6855 4.0106 -1.7785 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2322 4.2551 -0.8519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2930 3.0941 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9696 5.4392 -0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 3.8136 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 4.6353 -0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5417 -1.6419 1.4485 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4952 -1.0606 0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3248 0.0253 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 24 1 0 0 0 0
2 18 1 0 0 0 0
2 23 1 0 0 0 0
3 17 1 0 0 0 0
3 78 1 0 0 0 0
4 23 1 0 0 0 0
4 33 1 0 0 0 0
5 24 1 0 0 0 0
5 38 1 0 0 0 0
6 36 1 0 0 0 0
6 39 1 0 0 0 0
7 22 1 0 0 0 0
7 49 1 0 0 0 0
8 28 1 0 0 0 0
8103 1 0 0 0 0
9 29 1 0 0 0 0
9104 1 0 0 0 0
10 31 1 0 0 0 0
10105 1 0 0 0 0
11 34 1 0 0 0 0
11106 1 0 0 0 0
12 35 2 0 0 0 0
13 39 2 0 0 0 0
14 32 1 0 0 0 0
14 50 1 0 0 0 0
14 99 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 25 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 53 1 0 0 0 0
19 21 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
20 56 1 0 0 0 0
21 35 1 0 0 0 0
21 41 1 0 0 0 0
21 57 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
22 42 1 0 0 0 0
23 26 1 0 0 0 0
23 58 1 0 0 0 0
24 29 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 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 33 1 0 0 0 0
28 68 1 0 0 0 0
29 32 1 0 0 0 0
29 69 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
30 43 1 0 0 0 0
30 70 1 0 0 0 0
31 34 1 0 0 0 0
31 36 1 0 0 0 0
31 44 1 0 0 0 0
32 37 1 0 0 0 0
32 72 1 0 0 0 0
33 46 1 0 0 0 0
33 71 1 0 0 0 0
34 73 1 0 0 0 0
36 45 1 0 0 0 0
36 74 1 0 0 0 0
37 38 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 47 1 0 0 0 0
38 77 1 0 0 0 0
40 79 1 0 0 0 0
40 80 1 0 0 0 0
40 81 1 0 0 0 0
41 82 1 0 0 0 0
41 83 1 0 0 0 0
41 84 1 0 0 0 0
42 85 1 0 0 0 0
42 86 1 0 0 0 0
42 87 1 0 0 0 0
43 88 1 0 0 0 0
43 89 1 0 0 0 0
43 90 1 0 0 0 0
44 91 1 0 0 0 0
44 92 1 0 0 0 0
44 93 1 0 0 0 0
45 48 1 0 0 0 0
45 94 1 0 0 0 0
45 95 1 0 0 0 0
46 96 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
47100 1 0 0 0 0
47101 1 0 0 0 0
47102 1 0 0 0 0
48107 1 0 0 0 0
48108 1 0 0 0 0
48109 1 0 0 0 0
49110 1 0 0 0 0
49111 1 0 0 0 0
49112 1 0 0 0 0
50113 1 0 0 0 0
50114 1 0 0 0 0
50115 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-6-[(2S,3R,4S,6R)-3-hydroxy-6-methyl-4-(methylamino)oxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione
4.2 InChl
InChI=1S/C36H65NO13/c1-13-24-36(10,44)29(40)19(4)26(38)17(2)15-34(8,43)31(50-33-27(39)23(37-11)14-18(3)46-33)20(5)28(21(6)32(42)48-24)49-25-16-35(9,45-12)30(41)22(7)47-25/h17-25,27-31,33,37,39-41,43-44H,13-16H2,1-12H3/t17-,18-,19+,20+,21-,22+,23+,24-,25+,27-,28+,29-,30+,31-,33+,34-,35-,36-/m1/s1
4.3 InChlKey
TXOOBKBDBNRQCF-QNPWSHAKSA-N
4.4 Canonical SMILES
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)NC)O)(C)O)C)C)O)(C)O
4.5 lsomeric SMILES
CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)NC)O)(C)O)C)C)O)(C)O
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
