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
5.5368 -0.4877 1.8127 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7273 1.4067 -1.5697 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0646 1.9226 -1.8779 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2203 1.7014 0.3431 O 0 0 0 0 0 0 0 0 0 0 0 0
10.4215 -0.2978 0.3453 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3569 0.8785 -1.5731 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6106 2.1729 0.6325 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1883 -0.6484 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2114 -0.3159 1.3308 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5593 -1.9213 -1.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0967 -0.8355 -1.6596 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.6629 -1.3326 0.5830 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3083 -1.1491 0.8023 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8127 -0.8879 0.6445 C 0 0 2 0 0 0 0 0 0 0 0 0
7.3706 -0.2826 0.1514 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3390 0.2206 -0.2893 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9978 0.8686 0.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8572 -2.4996 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 -1.9694 0.9284 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7759 0.4736 -1.0546 C 0 0 1 0 0 0 0 0 0 0 0 0
5.4636 1.2047 -0.7054 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3939 -1.3668 -0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9706 -0.2991 0.4698 C 0 0 1 0 0 0 0 0 0 0 0 0
8.3428 -2.4162 0.8040 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4911 -1.3773 1.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9959 0.6778 1.1948 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3727 1.8476 -0.7819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 0.1953 0.8951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2618 1.6593 1.5603 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9631 2.3227 -0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0
9.7847 -0.8646 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0107 1.1682 -0.1334 C 0 0 2 0 0 0 0 0 0 0 0 0
10.3655 -1.0867 -1.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1068 2.0049 -0.7300 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4102 2.6288 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3254 1.5945 0.4154 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.1115 -0.1561 -0.9363 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4798 0.3691 -0.4859 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2519 -1.3003 -1.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5998 -0.5073 0.0548 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.6229 2.9857 1.7965 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1252 -1.7873 -0.6025 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6534 -1.7898 -0.6912 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6353 -0.1901 1.2675 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.2509 -1.4683 0.6815 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.1333 0.0733 2.6858 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4042 -1.1392 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0542 -0.2969 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3763 -3.2732 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7198 -2.7505 2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1759 -2.6807 1.6757 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6295 -2.5399 0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5581 -0.2240 -1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6523 1.9542 0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0338 -1.8450 -1.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8332 -0.7953 -0.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9273 -2.1068 1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7374 -3.3849 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -2.1843 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6257 -0.9622 2.4362 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2348 1.3343 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7448 1.3448 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4484 0.1399 2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3305 1.3606 -1.7649 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9995 2.7393 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1060 -0.6534 0.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6101 0.6608 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6982 1.0421 2.3481 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3469 2.0864 1.9805 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9435 2.4978 1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9970 3.0006 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5802 2.9358 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1291 0.5982 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4579 0.9040 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9097 1.2770 -2.5883 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6866 -0.7124 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5421 -2.1551 -2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3165 -0.5536 -1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6239 2.7591 -1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9430 3.0758 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1885 3.4414 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9057 1.2640 1.3756 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5503 -0.5387 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 0.6627 -1.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8017 -0.9785 -2.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7639 -2.1605 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2638 -1.6267 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8552 0.3508 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6469 3.3394 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9795 3.8615 1.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3305 2.4097 2.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7956 -2.6499 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9638 -2.7908 -1.0189 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8942 0.6827 0.6542 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0356 -2.3058 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9101 -2.7404 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8745 -0.7567 3.3525 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6506 0.9670 3.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2167 0.2221 2.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0227 -2.2047 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6560 -2.2039 -2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4636 -0.8279 -3.1625 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1455 -0.5426 -1.5767 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-[(3R,6S,7S,8S,9S,10S,11S,14S,16S)-14-[(2S,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-ZMFWOZTBSA-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)CCC56[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
