3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
-1.8738 1.1898 1.4568 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5159 2.8076 1.5932 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7719 -0.9932 0.8229 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8492 0.4518 -0.6896 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6848 0.8242 -0.2720 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6282 0.0017 0.6210 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0934 -0.4085 0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6886 0.9360 0.0175 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3481 -0.5144 0.2442 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9040 -0.4649 0.5411 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6079 1.6379 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1431 1.4593 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5123 1.3691 -1.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6318 0.1352 -0.7187 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5707 -1.5767 -0.4198 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8262 -0.9571 1.4661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0181 1.4681 -1.1917 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2145 0.8658 0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8405 -0.7036 -1.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4889 -1.1830 1.3080 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0732 1.7788 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1239 -1.6814 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7128 1.9355 0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2000 0.1842 -0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4135 -1.9380 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7595 -0.3072 -0.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2230 0.3000 1.8453 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8218 -2.2300 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6902 -0.9999 0.2348 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 -2.1855 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5469 -2.7072 -1.4948 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7542 1.4908 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8279 0.0148 -2.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4653 -0.6354 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2992 -1.2173 -0.6002 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2774 1.7757 -2.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3810 2.5845 -0.8564 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5980 2.4315 -1.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4373 0.7887 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1434 2.3617 -1.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3967 0.7422 -2.3559 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4107 -0.5763 -1.5317 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2571 -1.4668 -1.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1273 -2.5112 -0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3430 -1.4795 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5036 1.7848 -2.1228 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2154 2.2658 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6481 1.8037 -0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5599 0.7708 1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7054 -0.6619 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0123 -0.6602 -2.4257 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 -1.6946 -1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9562 -1.9118 1.9638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5082 1.5487 1.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6717 2.4490 0.8912 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0002 2.7379 0.6214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7484 -2.6520 0.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3599 -2.2030 1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8484 -0.3557 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 -0.0866 -1.8302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 0.0427 2.6468 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2201 0.0549 2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2018 1.3818 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7896 -2.6207 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2886 -3.0041 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1888 -3.1444 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4471 -1.4859 1.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7333 -2.3373 0.9037 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2076 -2.4048 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1218 -3.6951 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6369 -2.8123 -1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3827 1.6762 1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8484 1.4598 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5095 2.3598 -0.6272 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5615 0.8427 -2.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9223 -0.0249 -1.9479 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5032 -0.9173 -2.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 21 1 0 0 0 0
2 21 2 0 0 0 0
3 29 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 11 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 16 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 34 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 25 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 42 1 0 0 0 0
15 22 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 20 2 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 26 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
22 26 1 0 0 0 0
22 30 1 0 0 0 0
22 31 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
24 33 1 0 0 0 0
25 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 29 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
30 66 1 0 0 0 0
30 67 1 0 0 0 0
30 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5R,8R,13S,14R,17S,18R)-4,5,9,9,13,20,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-10,23-dione
4.2 InChl
InChI=1S/C30H44O3/c1-24(2)14-16-29-17-15-28(7)27(6)12-8-19-25(3,4)22(31)10-11-26(19,5)20(27)9-13-30(28,21(29)18-24)33-23(29)32/h9,13,19-21H,8,10-12,14-18H2,1-7H3/t19-,20+,21+,26-,27+,28-,29-,30-/m0/s1
4.3 InChlKey
BHVMSBIGWPPGBF-LHAYROSJSA-N
4.4 Canonical SMILES
CC1(CCC23CCC4(C5(CCC6C(C(=O)CCC6(C5C=CC4(C2C1)OC3=O)C)(C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(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
