3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
91 91 0 1 0 0 0 0 0999 V2000
1.1784 0.9217 1.5375 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6026 -2.2722 0.5774 O 0 0 0 0 0 0 0 0 0 0 0 0
5.8836 0.3819 -3.1176 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2189 2.1499 3.1921 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2485 5.6994 -1.2443 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8592 -3.0254 1.5638 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3358 -2.9343 -1.0594 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3566 -0.9325 2.5916 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9829 -0.2922 2.3280 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1395 -1.1419 1.2697 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6689 -1.3539 1.4271 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3764 -1.6474 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1708 -1.2625 1.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1563 -2.2398 3.3625 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2512 -0.0146 3.6494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3592 -0.1441 2.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2991 -0.4855 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2947 -0.9339 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9869 -0.7627 -2.2706 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8411 2.0016 2.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2633 -1.8611 1.3785 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4020 -1.9358 -3.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1827 2.9991 0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0858 3.2406 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6675 -1.5427 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0476 -3.0395 -3.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0912 4.1473 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6260 -2.4542 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4938 -3.3642 -3.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8755 4.3267 -1.1130 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0730 -2.0974 0.8307 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1310 5.0116 1.2666 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1071 3.4748 -0.9453 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -2.1906 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6056 2.5536 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6429 -1.3908 -1.6635 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7339 1.7413 -1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0457 2.2714 -3.1656 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2398 -0.1629 -1.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3234 -2.1123 -2.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2647 0.6735 -1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9320 -0.2536 3.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9902 -0.2787 0.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8431 -2.2328 2.0609 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4321 -1.8792 0.2711 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9445 -2.5534 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2349 -2.3039 1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5412 -1.1955 0.3943 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6152 -2.0971 4.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1390 -2.6294 3.6565 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6777 -3.0516 2.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9226 0.3968 4.4105 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2120 -0.9133 4.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5384 0.7320 3.5046 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0463 0.8002 1.6187 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4496 -0.2207 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1180 -0.0886 3.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2545 -0.2198 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7534 0.4186 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9432 -3.0796 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5538 0.1086 1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0532 -0.8973 -2.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0009 -2.9076 1.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3389 -1.8699 -3.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0708 2.6279 0.4246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4797 3.9402 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3863 0.1963 -3.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1543 2.6419 -0.9473 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9358 -0.4919 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4637 -3.7937 -3.9360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3577 -3.5043 0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9586 -3.5166 -4.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0629 -2.5930 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5928 -4.2938 -2.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 4.0810 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3156 -1.1009 1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1100 6.0549 1.0395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4737 4.7086 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1770 4.9592 1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6095 3.6135 0.0134 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8499 5.7700 -2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7865 -2.7403 1.4952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1170 1.9968 -0.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8403 2.2987 -3.9199 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5715 1.2843 -3.1910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3015 3.0016 -3.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5927 0.2441 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8144 -3.0574 -2.7202 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2442 -2.3360 -3.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6785 -1.5409 -3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 0.3523 -2.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 20 1 0 0 0 0
2 10 1 0 0 0 0
2 60 1 0 0 0 0
3 19 1 0 0 0 0
3 67 1 0 0 0 0
4 20 2 0 0 0 0
5 30 1 0 0 0 0
5 81 1 0 0 0 0
6 31 1 0 0 0 0
6 82 1 0 0 0 0
7 34 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 42 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
10 11 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
11 44 1 0 0 0 0
12 17 1 0 0 0 0
12 45 1 0 0 0 0
12 46 1 0 0 0 0
13 18 1 0 0 0 0
13 47 1 0 0 0 0
13 48 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 52 1 0 0 0 0
15 53 1 0 0 0 0
15 54 1 0 0 0 0
16 55 1 0 0 0 0
16 56 1 0 0 0 0
16 57 1 0 0 0 0
17 19 1 0 0 0 0
17 58 1 0 0 0 0
17 59 1 0 0 0 0
18 21 2 0 0 0 0
18 61 1 0 0 0 0
19 22 1 0 0 0 0
19 62 1 0 0 0 0
20 23 1 0 0 0 0
21 25 1 0 0 0 0
21 63 1 0 0 0 0
22 26 2 0 0 0 0
22 64 1 0 0 0 0
23 24 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
24 27 2 0 0 0 0
24 68 1 0 0 0 0
25 28 2 0 0 0 0
25 69 1 0 0 0 0
26 29 1 0 0 0 0
26 70 1 0 0 0 0
27 30 1 0 0 0 0
27 32 1 0 0 0 0
28 31 1 0 0 0 0
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 33 1 0 0 0 0
30 75 1 0 0 0 0
31 34 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 35 2 0 0 0 0
33 80 1 0 0 0 0
34 36 1 0 0 0 0
35 37 1 0 0 0 0
35 38 1 0 0 0 0
36 39 2 0 0 0 0
36 40 1 0 0 0 0
37 41 2 0 0 0 0
37 83 1 0 0 0 0
38 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
39 41 1 0 0 0 0
39 87 1 0 0 0 0
40 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4E,6R,7E,9E,11E,14S,15E,17E,20S)-20-[(Z,2S,3R,4R,7S)-3,7-dihydroxy-4-methyldec-8-en-2-yl]-6,14-dihydroxy-5,8,12,20-tetramethyl-1-oxacycloicosa-4,7,9,11,15,17-hexaene-2,13-dione
4.2 InChl
InChI=1S/C34H50O7/c1-8-13-28(35)19-17-26(5)32(39)27(6)34(7)21-11-9-10-16-29(36)33(40)25(4)15-12-14-23(2)22-30(37)24(3)18-20-31(38)41-34/h8-16,18,22,26-30,32,35-37,39H,17,19-21H2,1-7H3/b11-9+,13-8-,14-12+,16-10+,23-22+,24-18+,25-15+/t26-,27+,28-,29+,30-,32-,34+/m1/s1
4.3 InChlKey
OPRCIIKRRQYBDU-UFSQQZNRSA-N
4.4 Canonical SMILES
C/C=C\[C@H](CC[C@@H](C)[C@H]([C@H](C)[C@@]1(C/C=C/C=C/[C@@H](C(=O)/C(=C/C=C/C(=C/[C@H](/C(=C/CC(=O)O1)/C)O)/C)/C)O)C)O)O
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
