3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
115119 0 1 0 0 0 0 0999 V2000
-0.7770 -0.5337 -1.5130 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4885 -1.6311 -0.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7542 -2.5807 -2.0825 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4458 -0.9760 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9181 -0.8539 1.8524 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4443 1.5351 2.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7265 0.3142 -1.2091 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3984 -2.5618 2.1742 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1063 2.7520 0.8351 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4817 0.8591 1.0670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7323 5.6512 0.0718 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8676 5.6946 0.6372 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1217 -2.7262 1.1564 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7538 -1.5831 -1.6581 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9389 -2.8653 -1.8744 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.8085 -1.3704 -2.7688 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4953 -1.1063 -1.1321 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7427 -0.9352 -0.5780 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2802 -2.6208 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1506 -1.2950 -2.0110 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1079 -0.4641 0.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5951 -1.3720 0.6477 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3954 -0.6969 1.5514 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6430 -4.1710 -1.5336 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5391 -0.1845 -3.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4101 -0.8138 -2.3432 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 0.6097 -0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8519 0.2016 1.7785 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9227 -2.8532 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8191 -0.3271 2.8876 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4019 -0.4953 2.7085 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4114 0.0663 0.1638 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7473 -1.3943 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7850 -3.0947 2.0402 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6335 -0.2906 1.0122 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6130 0.7820 3.5865 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4230 -1.4845 0.4405 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2462 2.3056 0.9043 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8783 -0.3525 -1.7338 C 0 0 1 0 0 0 0 0 0 0 0 0
5.1280 -1.6952 -1.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2026 3.4936 0.9665 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0159 4.4434 -0.2205 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4783 4.7782 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4257 3.5712 -0.2966 C 0 0 2 0 0 0 0 0 0 0 0 0
4.6628 -0.5234 -3.2320 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6587 3.8741 -1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3893 -2.5691 2.5850 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9031 -3.8335 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5604 2.7360 -1.5651 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6081 6.5873 -0.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6053 -2.9105 -2.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8294 -2.2520 -3.4235 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1480 -3.2072 -1.3302 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 -2.9306 0.0146 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8582 -0.5817 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1544 0.5928 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5451 -0.8239 0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0821 -1.7412 1.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9694 -5.0197 -1.6936 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5229 -4.3209 -2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9675 -4.1995 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5776 -0.3078 -4.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 0.7732 -3.1670 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3159 -0.1207 -4.4592 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6340 0.2424 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3134 -1.4124 -2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9133 -1.1020 -3.2782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 0.9711 -1.0938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4107 0.9827 0.4972 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4857 1.1088 -0.8745 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 0.2045 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5110 -3.2039 -0.0354 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0355 -3.4883 0.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9908 -2.7431 -3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2513 -0.8279 3.6805 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1643 -1.2804 2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -0.5565 3.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8990 0.4780 2.6524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0214 1.0071 0.5651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0702 -4.1504 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7048 -2.5021 2.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2563 -2.8465 2.9653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3025 -0.4368 2.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1421 1.4177 2.8693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9506 1.4208 4.1800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3589 0.3575 4.2677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4958 -1.2590 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4934 1.7391 0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7370 0.3133 -1.5853 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2408 -2.3289 -1.1848 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9701 -2.1996 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0381 4.0425 1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2429 3.1509 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6770 5.2909 -1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4291 3.9624 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9737 1.5854 1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9784 -1.3399 -3.4726 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6131 -0.7556 -3.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2572 0.3909 -3.6782 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7525 3.9382 -1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4029 2.8250 -1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3314 4.3954 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3545 -2.0894 2.7848 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5963 -2.0292 3.1082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4086 -3.5483 3.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9794 -3.6251 0.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5929 -4.1028 -0.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -4.7437 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6991 2.0962 -1.7504 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6896 3.3848 -2.4381 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 2.1220 -1.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8360 5.2196 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1168 6.2764 -1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 6.9082 -1.1860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1351 7.4904 -0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
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1 17 1 0 0 0 0
2 14 1 0 0 0 0
2 18 1 0 0 0 0
3 20 1 0 0 0 0
3 74 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 22 1 0 0 0 0
5 33 1 0 0 0 0
6 28 1 0 0 0 0
6 38 1 0 0 0 0
7 32 1 0 0 0 0
7 39 1 0 0 0 0
8 33 2 0 0 0 0
9 38 1 0 0 0 0
9 44 1 0 0 0 0
10 35 1 0 0 0 0
10 96 1 0 0 0 0
11 42 1 0 0 0 0
11 50 1 0 0 0 0
12 43 1 0 0 0 0
12112 1 0 0 0 0
13 37 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 51 1 0 0 0 0
16 20 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 21 1 0 0 0 0
17 26 1 0 0 0 0
18 20 1 0 0 0 0
18 22 1 0 0 0 0
18 27 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 55 1 0 0 0 0
21 23 1 0 0 0 0
21 56 1 0 0 0 0
22 29 1 0 0 0 0
22 57 1 0 0 0 0
23 28 1 0 0 0 0
23 31 1 0 0 0 0
23 58 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 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
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 30 1 0 0 0 0
28 71 1 0 0 0 0
29 34 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 75 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 35 1 0 0 0 0
32 79 1 0 0 0 0
34 80 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
35 37 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
37 40 1 0 0 0 0
37 87 1 0 0 0 0
38 41 1 0 0 0 0
38 88 1 0 0 0 0
39 40 1 0 0 0 0
39 45 1 0 0 0 0
39 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 42 1 0 0 0 0
41 92 1 0 0 0 0
41 93 1 0 0 0 0
42 43 1 0 0 0 0
42 46 1 0 0 0 0
43 44 1 0 0 0 0
43 94 1 0 0 0 0
44 49 1 0 0 0 0
44 95 1 0 0 0 0
45 97 1 0 0 0 0
45 98 1 0 0 0 0
45 99 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
46102 1 0 0 0 0
47103 1 0 0 0 0
47104 1 0 0 0 0
47105 1 0 0 0 0
48106 1 0 0 0 0
48107 1 0 0 0 0
48108 1 0 0 0 0
49109 1 0 0 0 0
49110 1 0 0 0 0
49111 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
(1S,2R,3R,4S,5R,8R,9S,10S,11R,12R,14R)-11-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-5-ethyl-3-hydroxy-9-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-2,4,8,10,12,14-hexamethyl-6,15,16-trioxatricyclo[10.2.1.11,4]hexadecan-7-one
4.2 InChl
InChI=1S/C37H65NO12/c1-14-25-36(10)29(40)22(6)37(50-36)18(2)16-35(9,49-37)31(48-33-27(39)24(38(11)12)15-19(3)44-33)20(4)28(21(5)32(42)46-25)47-26-17-34(8,43-13)30(41)23(7)45-26/h18-31,33,39-41H,14-17H2,1-13H3/t18-,19-,20+,21-,22-,23+,24+,25-,26+,27-,28+,29-,30+,31-,33+,34-,35-,36-,37+/m1/s1
4.3 InChlKey
YKAVHPRGGAUFDN-JTQLBUQXSA-N
4.4 Canonical SMILES
CCC1C2(C(C(C3(O2)C(CC(O3)(C(C(C(C(C(=O)O1)C)OC4CC(C(C(O4)C)O)(C)OC)C)OC5C(C(CC(O5)C)N(C)C)O)C)C)C)O)C
4.5 lsomeric SMILES
CC[C@@H]1[C@@]2([C@@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]4C[C@@]([C@H]([C@@H](O4)C)O)(C)OC)C)O[C@H]5[C@@H]([C@H](C[C@H](O5)C)N(C)C)O)C)C)C)O)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
