3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
100103 0 1 0 0 0 0 0999 V2000
9.6383 2.0856 0.7535 O 0 0 0 0 0 0 0 0 0 0 0 0
13.4587 1.5303 -0.6485 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.0671 0.3819 -1.5049 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.9284 4.1335 0.0172 O 0 0 0 0 0 0 0 0 0 0 0 0
10.1609 0.9116 0.1087 C 0 0 2 0 0 0 0 0 0 0 0 0
10.9206 1.6474 1.2309 C 0 0 1 0 0 0 0 0 0 0 0 0
10.5320 1.1611 -1.3645 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0062 2.6510 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3887 2.4488 -1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5219 2.5907 -0.5082 C 0 0 2 0 0 0 0 0 0 0 0 0
10.8662 1.1809 2.6594 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5857 -0.4076 0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2618 1.2604 -2.2418 C 0 0 0 0 0 0 0 0 0 0 0 0
11.3701 -0.0251 -1.8953 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2941 -0.7764 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7796 -2.0954 0.7627 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9956 1.3329 -0.9175 C 0 0 1 0 0 0 0 0 0 0 0 0
-11.4250 1.2735 1.2938 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.6711 0.5676 0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1783 2.5019 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5756 2.4841 1.7798 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9445 3.3462 0.6742 C 0 0 2 0 0 0 0 0 0 0 0 0
8.8518 -3.0992 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4785 -2.4469 0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3757 -0.7298 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.4669 -0.9424 -1.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
-10.9288 1.7530 -2.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6545 0.3528 2.5174 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8190 1.7203 0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2453 -1.7198 -0.7480 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3491 -1.6099 0.4009 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5259 -3.1392 -0.3251 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9776 -1.2643 -0.7807 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0799 -2.0506 0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7710 -1.9945 -0.4446 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8773 -1.2841 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5469 -1.4413 -0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0724 0.1486 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6790 -1.9008 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2783 -2.0988 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3712 -1.3447 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0715 -1.4977 -0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3338 -3.5412 0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7632 -2.0542 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8439 2.4979 1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6101 3.6550 1.1247 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7367 3.3281 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8062 2.4849 -2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
13.0700 3.5158 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9177 0.6948 2.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9854 2.0280 3.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6759 0.4697 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3490 -1.1370 0.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5223 1.4841 -3.2824 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6012 2.0574 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6849 0.3299 -2.2394 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1448 -0.3447 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
11.8437 0.2095 -2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
10.7406 -0.9075 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
14.1826 1.6887 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5747 -0.0062 0.1737 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8258 3.1354 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2726 2.1062 0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7524 2.1081 2.4040 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1927 3.1200 2.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2424 4.0513 1.1346 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5357 -3.2487 0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4204 -2.8002 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4227 -4.0827 1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2265 -3.4727 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7193 -1.5162 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9978 -1.4094 -1.9375 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3448 2.1155 -2.9129 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.6312 2.5394 -1.7813 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5088 0.8990 -2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1378 0.9003 3.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7097 -0.0459 2.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3006 -0.4972 2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3849 2.1786 1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.4026 0.8664 0.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7841 2.4553 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3832 4.6623 0.6945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5546 -0.5904 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6214 -3.2041 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4631 -3.4984 -0.7665 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7622 -3.8465 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8028 -0.2353 -1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9049 -3.0815 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8805 -3.0203 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4564 -0.4053 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6987 0.1978 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1426 0.6674 -0.5872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 0.7265 0.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6575 -2.9421 0.4984 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3123 -0.3131 -0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0560 -0.4569 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8039 -4.1564 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3825 -4.0220 0.4763 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9336 -3.6252 1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6814 -3.0820 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 10 1 0 0 0 0
2 60 1 0 0 0 0
3 17 1 0 0 0 0
3 26 1 0 0 0 0
4 22 1 0 0 0 0
4 82 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 12 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 45 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 47 1 0 0 0 0
9 48 1 0 0 0 0
10 49 1 0 0 0 0
11 50 1 0 0 0 0
11 51 1 0 0 0 0
11 52 1 0 0 0 0
12 15 2 0 0 0 0
12 53 1 0 0 0 0
13 54 1 0 0 0 0
13 55 1 0 0 0 0
13 56 1 0 0 0 0
14 57 1 0 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 16 1 0 0 0 0
15 61 1 0 0 0 0
16 23 1 0 0 0 0
16 24 2 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 27 1 0 0 0 0
18 19 1 0 0 0 0
18 21 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
19 25 2 0 0 0 0
20 22 1 0 0 0 0
20 62 1 0 0 0 0
20 63 1 0 0 0 0
21 22 1 0 0 0 0
21 64 1 0 0 0 0
21 65 1 0 0 0 0
22 66 1 0 0 0 0
23 67 1 0 0 0 0
23 68 1 0 0 0 0
23 69 1 0 0 0 0
24 31 1 0 0 0 0
24 70 1 0 0 0 0
25 26 1 0 0 0 0
25 71 1 0 0 0 0
26 30 1 0 0 0 0
26 72 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
27 75 1 0 0 0 0
28 76 1 0 0 0 0
28 77 1 0 0 0 0
28 78 1 0 0 0 0
29 79 1 0 0 0 0
29 80 1 0 0 0 0
29 81 1 0 0 0 0
30 32 1 0 0 0 0
30 33 2 0 0 0 0
31 34 2 0 0 0 0
31 83 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
32 86 1 0 0 0 0
33 35 1 0 0 0 0
33 87 1 0 0 0 0
34 36 1 0 0 0 0
34 88 1 0 0 0 0
35 37 2 0 0 0 0
35 89 1 0 0 0 0
36 38 1 0 0 0 0
36 39 2 0 0 0 0
37 40 1 0 0 0 0
37 90 1 0 0 0 0
38 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
39 41 1 0 0 0 0
39 94 1 0 0 0 0
40 42 2 0 0 0 0
40 43 1 0 0 0 0
41 44 2 0 0 0 0
41 95 1 0 0 0 0
42 44 1 0 0 0 0
42 96 1 0 0 0 0
43 97 1 0 0 0 0
43 98 1 0 0 0 0
43 99 1 0 0 0 0
44100 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,6S,7aR)-2-[(2E,4E,6E,8E,10E,12E,14Z,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-6,11,15-trimethylheptadeca-2,4,6,8,10,12,14,16-octaen-2-yl]-4,4,7a-trimethyl-2,5,6,7-tetrahydro-1-benzofuran-6-ol
4.2 InChl
InChI=1S/C40H56O4/c1-28(17-13-18-30(3)21-22-40-37(7,8)25-33(42)27-39(40,10)44-40)15-11-12-16-29(2)19-14-20-31(4)34-23-35-36(5,6)24-32(41)26-38(35,9)43-34/h11-23,32-34,41-42H,24-27H2,1-10H3/b12-11+,17-13+,19-14+,22-21+,28-15+,29-16+,30-18-,31-20+/t32-,33-,34+,38+,39+,40-/m0/s1
4.3 InChlKey
YNNRPBRNWWIQPQ-NYLVPTJESA-N
4.4 Canonical SMILES
C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\[C@H]1C=C2[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(/C)\C=C\[C@]34[C@](O3)(C[C@H](CC4(C)C)O)C
4.5 lsomeric SMILES
-
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
