3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
109114 0 1 0 0 0 0 0999 V2000
2.2328 -1.6921 -0.6748 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6130 -2.1585 -2.3455 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3903 0.1374 -0.1269 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0519 1.6678 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0291 -0.8559 -2.2056 O 0 0 0 0 0 0 0 0 0 0 0 0
8.5576 -0.1810 -1.2958 O 0 0 0 0 0 0 0 0 0 0 0 0
9.3204 2.4776 -1.0152 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.2832 2.9475 -0.2558 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0731 3.1835 2.5084 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0175 -0.7246 -0.4049 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2038 -1.5184 0.7690 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8799 -1.9586 0.0698 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0080 -0.5747 -0.1947 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9802 -0.3014 0.7428 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9479 -1.5141 0.7332 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8343 0.4077 -1.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3413 -0.4320 0.5802 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2006 0.7113 -0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1097 -1.1903 -1.4337 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2513 -2.6272 1.0130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2704 -1.2845 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6036 -1.8749 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6744 1.0561 0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0855 -2.9662 0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2111 -2.7813 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9199 -0.9020 2.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3167 -1.1906 -1.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9027 0.0992 1.2161 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9137 1.2518 1.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5297 0.1484 -0.1771 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3195 -2.3811 1.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0018 -1.3472 3.0773 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8491 -0.2751 0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 1.6733 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6129 -2.5691 -3.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7922 0.4066 -0.1608 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0712 0.2285 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2285 0.4306 -1.6290 C 0 0 1 0 0 0 0 0 0 0 0 0
-9.0188 0.9794 0.3678 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6928 0.8518 -1.7756 C 0 0 1 0 0 0 0 0 0 0 0 0
7.4351 2.0338 0.4452 C 0 0 1 0 0 0 0 0 0 0 0 0
7.9371 2.1498 -1.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2696 1.5194 -0.2908 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5619 3.3592 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5060 1.0170 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3130 1.0827 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9934 3.4806 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1742 -2.5205 -0.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4926 -0.2347 1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0129 0.1401 -2.1035 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2723 1.3449 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1796 0.2015 1.4628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0645 1.2750 0.5141 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7118 1.3884 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4762 -0.3337 -2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0657 -3.1998 1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2676 -3.3484 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3017 -2.4395 0.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9909 -1.8653 2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9660 1.8645 0.7307 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9686 1.1859 -0.5354 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5698 -3.8912 1.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 -3.5778 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8223 -0.8048 2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4818 0.0951 2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2484 -1.5393 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0143 -2.0325 -1.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4276 -1.5547 -2.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7542 -0.4389 -2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7217 0.2726 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3898 2.1959 1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6167 1.3612 2.4222 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5835 -0.2395 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9805 -3.3757 1.5325 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2593 -2.1895 1.7570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5478 -2.4296 0.1564 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7234 -2.3550 3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1959 -0.6723 3.3811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 -1.0702 3.6457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8499 0.0636 1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9736 -1.3607 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2540 2.1262 0.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5808 1.9810 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2929 2.1243 -0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1519 -3.2534 -3.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4202 -3.1031 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0124 -1.7106 -3.8178 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3095 -0.3930 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1449 -0.0738 -1.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5926 1.1383 -2.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8929 1.2363 1.4192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9505 0.9814 -2.8324 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9995 1.2792 1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3919 2.9593 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3152 -0.8079 -3.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9567 4.1360 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6028 3.6921 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3537 -0.3574 -0.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.4217 1.4110 0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5656 -0.0768 0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5050 1.3674 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1887 1.5273 -2.2478 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4063 -0.0047 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4552 1.4169 -2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5977 2.5373 -1.9453 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1585 4.0389 2.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1226 4.5545 -0.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5185 3.0774 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3391 3.3935 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
2 35 1 0 0 0 0
3 28 1 0 0 0 0
3 36 1 0 0 0 0
4 36 1 0 0 0 0
4 41 1 0 0 0 0
5 38 1 0 0 0 0
5 95 1 0 0 0 0
6 40 1 0 0 0 0
6 98 1 0 0 0 0
7 42 1 0 0 0 0
7105 1 0 0 0 0
8 43 1 0 0 0 0
8 47 1 0 0 0 0
9 44 1 0 0 0 0
9106 1 0 0 0 0
10 12 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 19 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 20 1 0 0 0 0
11 26 1 0 0 0 0
12 24 1 0 0 0 0
12 48 1 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 23 1 0 0 0 0
14 49 1 0 0 0 0
15 21 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 50 1 0 0 0 0
16 51 1 0 0 0 0
17 22 1 0 0 0 0
17 30 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
20 22 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 28 1 0 0 0 0
21 31 1 0 0 0 0
21 32 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 29 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 25 2 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 33 1 0 0 0 0
30 34 1 0 0 0 0
30 73 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 37 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
34 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
36 38 1 0 0 0 0
36 88 1 0 0 0 0
37 39 2 0 0 0 0
37 89 1 0 0 0 0
38 40 1 0 0 0 0
38 90 1 0 0 0 0
39 43 1 0 0 0 0
39 91 1 0 0 0 0
40 42 1 0 0 0 0
40 92 1 0 0 0 0
41 42 1 0 0 0 0
41 44 1 0 0 0 0
41 93 1 0 0 0 0
42 94 1 0 0 0 0
43 45 1 0 0 0 0
43 46 1 0 0 0 0
44 96 1 0 0 0 0
44 97 1 0 0 0 0
45 99 1 0 0 0 0
45100 1 0 0 0 0
45101 1 0 0 0 0
46102 1 0 0 0 0
46103 1 0 0 0 0
46104 1 0 0 0 0
47107 1 0 0 0 0
47108 1 0 0 0 0
47109 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[[(1R,4S,5S,8R,9R,12S,13S,16S,19R)-19-methoxy-8-[(E,2R)-6-methoxy-6-methylhept-4-en-2-yl]-5,9,17,17-tetramethyl-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-yl]oxy]oxane-3,4,5-triol
4.2 InChl
InChI=1S/C38H62O9/c1-22(11-10-16-33(2,3)44-9)23-14-17-36(7)25-15-18-38-26(37(25,32(43-8)47-38)20-19-35(23,36)6)12-13-27(34(38,4)5)46-31-30(42)29(41)28(40)24(21-39)45-31/h10,15-16,18,22-32,39-42H,11-14,17,19-21H2,1-9H3/b16-10+/t22-,23-,24-,25+,26+,27+,28-,29-,30-,31+,32-,35-,36+,37+,38-/m1/s1
4.3 InChlKey
JYKQEJLWLRMCRC-MOHYVYPLSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)OC)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)OC6C(C(C(C(O6)CO)O)O)O)OC4OC)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)OC)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2C=C[C@]5([C@H]3CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]4OC)C)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
