3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 1 0 0 0 0 0999 V2000
2.5749 2.3746 -0.6339 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5035 -0.5689 -0.5684 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3274 -1.6592 1.1960 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2370 -1.9084 0.2372 O 0 0 0 0 0 0 0 0 0 0 0 0
8.3197 -3.0664 -0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0543 1.7417 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.9034 1.2446 -0.0398 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8709 -1.4393 -0.7637 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7925 1.4490 0.1318 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3096 1.5463 0.2705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.2125 0.2358 -0.5781 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2802 0.5693 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1399 0.5901 -1.3005 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8692 2.1377 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2425 -0.5137 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1140 1.2751 -0.2781 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5544 -0.7518 -0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9707 2.1830 1.4568 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4626 2.4788 0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3661 0.4386 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8410 -0.6683 -1.8886 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9176 1.1708 -1.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1998 1.3421 1.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6798 0.2847 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1024 1.5447 -2.4981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3697 -1.6383 -0.8337 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3222 -0.9467 0.1355 C 0 0 2 0 0 0 0 0 0 0 0 0
6.4336 -0.5131 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4848 -0.5942 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6229 -1.4168 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6498 -0.6086 0.2810 C 0 0 2 0 0 0 0 0 0 0 0 0
7.8349 -2.1552 0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6349 0.4547 -0.2099 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.9537 0.3659 0.5574 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4048 -2.0253 1.0598 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4912 -1.0655 0.5623 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.8514 -3.4819 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.9320 1.5943 0.8743 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9755 -0.4658 0.2330 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3112 3.0663 1.4786 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7094 1.4909 1.9678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4439 0.0250 -2.3771 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8393 -1.4917 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 1.6660 -0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3346 -1.2966 0.2411 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1458 -1.4188 -1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 2.1374 2.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2481 3.2229 1.2585 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1487 2.8894 1.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3006 3.2815 -0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1731 -1.2058 -2.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6892 -0.3483 -2.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1645 1.4405 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6141 0.4815 -2.1389 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 2.0915 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8417 1.4669 2.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4149 0.8171 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8899 -0.0489 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6237 2.4614 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8489 1.8483 -2.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6889 1.0611 -3.2860 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8958 -2.4529 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5357 -2.0895 -0.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5719 -1.6746 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0842 0.3189 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0914 -0.8597 2.6384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0968 -1.6253 -1.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3625 -0.3802 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8080 0.3595 -1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7651 0.6910 1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1324 -1.7802 2.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3842 -1.1440 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8827 1.8442 0.9526 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0774 -4.1238 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7794 -3.6336 1.5709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9908 -3.8307 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4180 -2.2403 -0.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5346 0.7261 1.1529 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5909 2.3139 0.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5176 2.0733 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 27 1 0 0 0 0
2 31 1 0 0 0 0
3 29 1 0 0 0 0
3 32 1 0 0 0 0
4 31 1 0 0 0 0
4 35 1 0 0 0 0
5 32 2 0 0 0 0
6 33 1 0 0 0 0
6 73 1 0 0 0 0
7 34 1 0 0 0 0
7 38 1 0 0 0 0
8 36 1 0 0 0 0
8 77 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
12 20 1 0 0 0 0
12 22 1 0 0 0 0
13 16 1 0 0 0 0
13 21 1 0 0 0 0
13 25 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 24 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 23 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 23 2 0 0 0 0
20 28 1 0 0 0 0
21 26 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 56 1 0 0 0 0
24 27 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
25 61 1 0 0 0 0
26 27 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 30 2 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 1 0 0 0 0
30 67 1 0 0 0 0
31 33 1 0 0 0 0
31 68 1 0 0 0 0
33 34 1 0 0 0 0
33 69 1 0 0 0 0
34 36 1 0 0 0 0
34 70 1 0 0 0 0
35 36 1 0 0 0 0
35 37 1 0 0 0 0
35 71 1 0 0 0 0
36 72 1 0 0 0 0
37 74 1 0 0 0 0
37 75 1 0 0 0 0
37 76 1 0 0 0 0
38 78 1 0 0 0 0
38 79 1 0 0 0 0
38 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,3R,7R,10R,11S,14S,16R)-14-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadec-5-en-6-yl]-2H-furan-5-one
4.2 InChl
InChI=1S/C30H42O8/c1-16-23(32)25(34-4)24(33)26(36-16)37-19-6-9-27(2)18(14-19)5-11-29-21(27)8-10-28(3)20(7-12-30(28,29)38-29)17-13-22(31)35-15-17/h7,13,16,18-19,21,23-26,32-33H,5-6,8-12,14-15H2,1-4H3/t16-,18-,19+,21-,23+,24-,25+,26+,27+,28-,29+,30-/m1/s1
4.3 InChlKey
VCVUOYGJEFVXDV-YBQUAYIVSA-N
4.4 Canonical SMILES
CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC45C3CCC6(C4(O5)CC=C6C7=CC(=O)OC7)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]2CC[C@]3([C@@H](C2)CC[C@]45[C@@H]3CC[C@]6([C@]4(O5)CC=C6C7=CC(=O)OC7)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
