3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-4.1453 -0.8315 -0.2319 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2869 -2.8481 0.4520 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8473 0.6144 1.5529 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1993 3.1425 -0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3985 -0.6294 -1.0276 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8270 -0.8538 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1051 -1.5096 0.0632 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.1124 -0.9975 -1.0864 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4578 0.5576 0.5037 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5949 0.4731 -0.5356 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5917 -1.1558 -0.1899 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9748 -1.3842 1.5120 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5432 -1.1365 1.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2395 -0.9876 -2.2712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6865 -1.1255 -1.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6851 1.5956 -0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1370 -1.6593 0.2165 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8681 -0.2793 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9541 0.8290 1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5827 0.9107 -0.8239 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 0.3690 -1.9427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9188 -3.0506 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6415 -2.0609 0.4441 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1327 1.7603 1.0873 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9484 1.9784 2.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1368 2.9607 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9336 1.2627 -1.2524 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0562 -1.5909 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4552 -2.0932 1.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3720 -0.1993 0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7512 0.7962 -0.2949 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0826 2.2155 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9232 2.3714 1.6262 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5116 2.5559 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1851 -2.0519 -1.3851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 1.3680 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7587 -0.1380 0.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1215 -2.4687 1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3354 -1.0082 2.4736 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7602 -0.0954 1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9777 -1.7295 2.2462 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1805 -0.2322 -3.0627 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9130 -1.9356 -2.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1350 -2.0366 -2.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 -0.2790 -2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4970 -0.3482 -3.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0962 1.0681 2.5792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4221 -0.0652 2.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2945 1.2495 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 1.4803 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6163 1.2411 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5468 0.8028 -2.7836 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3839 -3.4208 -1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1291 -3.3568 -0.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3564 -3.6158 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5488 -3.0879 0.0702 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8191 2.6119 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4439 2.9245 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3028 2.0497 3.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8441 3.7690 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1826 3.2185 -0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9779 2.9681 -1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3610 0.2895 -0.9892 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7168 2.0154 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7074 1.2451 -2.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2022 -1.6789 -1.0344 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7918 -2.2703 0.4987 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2214 -1.1100 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3764 -2.4386 2.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6931 -2.8150 2.2657 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1422 0.7989 2.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 -0.0500 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8125 0.5902 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8891 2.1973 1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6000 1.7234 2.1942 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1455 3.4047 1.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6176 2.5005 -1.4078 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2457 1.8805 0.1352 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7705 3.5831 -0.0358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4479 4.0391 -0.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 17 2 0 0 0 0
3 24 1 0 0 0 0
3 71 1 0 0 0 0
4 32 1 0 0 0 0
4 80 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
7 11 1 0 0 0 0
7 13 1 0 0 0 0
7 22 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 15 1 0 0 0 0
11 23 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 24 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
18 21 2 0 0 0 0
18 46 1 0 0 0 0
19 25 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 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 28 1 0 0 0 0
23 29 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 30 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 31 2 0 0 0 0
30 72 1 0 0 0 0
31 32 1 0 0 0 0
31 73 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5S,8R,9R,12S,13S,16S)-16-hydroxy-8-[(E,2R)-6-hydroxy-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-19-one
4.2 InChl
InChI=1S/C30H46O4/c1-19(9-8-14-25(2,3)33)20-12-15-28(7)21-13-16-30-22(10-11-23(31)26(30,4)5)29(21,24(32)34-30)18-17-27(20,28)6/h8,13-14,16,19-23,31,33H,9-12,15,17-18H2,1-7H3/b14-8+/t19-,20-,21+,22+,23+,27-,28+,29+,30-/m1/s1
4.3 InChlKey
CUJVAMKVNDHSSR-DLGSBZDHSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2C=CC5(C3CCC(C5(C)C)O)OC4=O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O)[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)OC4=O)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
