3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
103109 0 1 0 0 0 0 0999 V2000
-6.0871 1.5014 -1.0826 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9193 -0.5168 2.4102 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2122 -0.5196 2.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 1.4344 0.9217 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6472 -2.7407 -0.9893 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 -0.1569 1.2530 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1890 1.9971 -1.0905 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7376 -0.7808 -0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4235 0.7340 0.0927 O 0 0 0 0 0 0 0 0 0 0 0 0
8.0537 -2.7876 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4132 -1.8275 -0.9199 O 0 0 0 0 0 0 0 0 0 0 0 0
9.6567 -1.0381 1.7244 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8361 0.2785 -1.1032 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3199 0.3033 -0.9297 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.7898 0.1079 0.0592 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.7156 0.0485 0.4481 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3690 0.8666 0.6235 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.5027 -0.0564 -2.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4088 0.0395 -2.0968 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0744 -0.5481 1.2583 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7453 0.1544 1.6045 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9232 -0.7652 -0.5647 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4394 0.4988 -0.5873 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.9664 -0.3198 -2.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 0.7940 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4119 1.4721 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6161 0.4614 1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0494 1.1392 -0.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6574 2.3878 0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 1.0373 2.0315 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6669 -2.2453 -0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3502 0.7343 0.8037 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.7191 -3.0912 0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9501 0.7168 0.3091 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9664 1.7314 -0.2011 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1765 1.0340 -0.8118 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6228 -0.9311 0.6718 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7367 -0.0127 0.1530 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1368 -1.8881 1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0097 -0.6292 0.1165 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9241 2.6923 -2.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0218 -1.4968 -0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0
9.4143 -0.8512 -0.6607 C 0 0 1 0 0 0 0 0 0 0 0 0
8.6057 0.9730 0.8785 C 0 0 1 0 0 0 0 0 0 0 0 0
9.6888 -0.1008 0.6432 C 0 0 1 0 0 0 0 0 0 0 0 0
9.1084 2.3562 0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4298 -2.1902 -2.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4106 -1.0101 0.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0563 -0.9559 -2.8421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4291 0.7522 -3.1395 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8714 0.3327 -3.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2156 -1.0382 -2.1589 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8410 -1.6022 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9244 1.1894 1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8886 -0.5724 -0.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2769 -0.5901 -0.5534 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5430 0.6080 -2.1270 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4213 -1.0583 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4167 0.4913 -2.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2569 1.8706 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6691 2.1492 0.8956 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2135 1.3453 1.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8389 1.9942 -0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5475 -0.6329 1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1716 0.7924 2.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4400 0.8284 -1.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1068 2.2317 -0.5669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1819 2.7601 -0.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7429 2.9817 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 2.6359 1.5661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2406 2.1203 2.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7081 0.6312 2.9237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1700 -0.3504 0.7975 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7388 -0.9898 2.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0647 -1.4512 2.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6669 -2.9827 -0.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8348 -2.7879 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4174 -4.1419 0.1237 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5841 0.1266 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2951 2.3778 0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4847 2.4056 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8924 0.5236 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2143 -1.5374 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1549 0.5283 1.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5540 -1.3378 2.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9026 -2.5628 1.3490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3134 -2.4944 2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9184 -0.9678 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7650 3.3651 -2.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0195 3.3009 -2.2237 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8472 1.9981 -3.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6885 -1.6566 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4417 -0.0936 -1.4576 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3033 1.0006 1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6993 0.3226 0.6448 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1498 -3.1457 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3708 2.3877 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3243 3.1060 0.6314 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9848 2.6457 1.0671 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8647 -0.5499 2.5393 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5069 -2.6978 -2.5831 H 0 0 0 0 0 0 0 0 0 0 0 0
11.2571 -2.8892 -2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6034 -1.3176 -2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 20 1 0 0 0 0
2 74 1 0 0 0 0
3 21 1 0 0 0 0
3 75 1 0 0 0 0
4 32 1 0 0 0 0
4 34 1 0 0 0 0
5 31 2 0 0 0 0
6 34 1 0 0 0 0
6 37 1 0 0 0 0
7 36 1 0 0 0 0
7 41 1 0 0 0 0
8 38 1 0 0 0 0
8 40 1 0 0 0 0
9 40 1 0 0 0 0
9 44 1 0 0 0 0
10 42 1 0 0 0 0
10 96 1 0 0 0 0
11 43 1 0 0 0 0
11 47 1 0 0 0 0
12 45 1 0 0 0 0
12100 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 18 1 0 0 0 0
14 16 1 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
15 22 1 0 0 0 0
15 26 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
16 48 1 0 0 0 0
17 23 1 0 0 0 0
17 27 1 0 0 0 0
17 29 1 0 0 0 0
18 24 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 25 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 21 1 0 0 0 0
20 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 31 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 28 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 30 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 32 1 0 0 0 0
28 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
30 32 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
31 33 1 0 0 0 0
32 73 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
34 35 1 0 0 0 0
34 79 1 0 0 0 0
35 36 1 0 0 0 0
35 80 1 0 0 0 0
35 81 1 0 0 0 0
36 38 1 0 0 0 0
36 82 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
39 85 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
40 42 1 0 0 0 0
40 88 1 0 0 0 0
41 89 1 0 0 0 0
41 90 1 0 0 0 0
41 91 1 0 0 0 0
42 43 1 0 0 0 0
42 92 1 0 0 0 0
43 45 1 0 0 0 0
43 93 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 94 1 0 0 0 0
45 95 1 0 0 0 0
46 97 1 0 0 0 0
46 98 1 0 0 0 0
46 99 1 0 0 0 0
47101 1 0 0 0 0
47102 1 0 0 0 0
47103 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,3R,6R,7S,8S,9S,10S,11S,14S,16S)-14-[(2R,4R,5R,6R)-5-[(2S,3R,4R,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-8,9-dihydroxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecan-6-yl]ethanone
4.2 InChl
InChI=1S/C35H56O12/c1-16(36)21-10-13-35-33(21,5)30(40)26(39)29-32(4)11-9-20(14-19(32)8-12-34(29,35)47-35)45-23-15-22(41-6)27(18(3)43-23)46-31-25(38)28(42-7)24(37)17(2)44-31/h17-31,37-40H,8-15H2,1-7H3/t17-,18-,19+,20+,21+,22-,23+,24-,25-,26+,27-,28-,29-,30-,31+,32+,33+,34+,35-/m1/s1
4.3 InChlKey
WGOHWIVFCMYBJP-HCGZSUPLSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C(C3)CCC56C4C(C(C7(C5(O6)CCC7C(=O)C)C)O)O)C)C)O)OC)O
4.5 lsomeric SMILES
C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4[C@@H]([C@H]([C@]7([C@]5(O6)CC[C@H]7C(=O)C)C)O)O)C)C)O)OC)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
