3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
99104 0 1 0 0 0 0 0999 V2000
-9.5033 3.1765 0.2183 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1450 -4.5427 -0.1035 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5572 -3.3409 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5104 0.5275 -0.1437 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3286 1.8133 -1.8803 O 0 0 0 0 0 0 0 0 0 0 0 0
13.0828 0.3651 1.1740 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1526 -0.9336 -0.3132 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4891 0.3018 0.6081 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0315 0.6387 0.8510 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5641 -0.8637 -0.7204 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7256 0.6883 -0.5596 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0570 -0.9063 -1.5776 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 -0.5915 0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5403 -0.6494 -1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1842 1.2755 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1712 -0.8869 0.4759 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6345 0.2643 1.8913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1236 -2.1992 -1.3879 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1317 2.0598 1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1855 -2.1878 -0.3085 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6187 -2.3277 -1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4459 -2.2704 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 -0.1167 1.6611 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1761 2.6627 0.1091 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.7137 -0.3511 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5422 2.6462 1.4965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7468 0.2924 0.0189 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2962 0.2789 -1.7425 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6950 -2.2681 -0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2380 -0.0142 0.3636 C 0 0 1 0 0 0 0 0 0 0 0 0
-8.6111 1.5211 -2.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2538 0.3394 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5544 -1.5204 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1250 -3.3919 0.5597 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3488 1.6491 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1842 0.7312 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 1.1274 -0.8839 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8004 0.8018 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9246 1.2893 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2808 1.0459 -0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5006 -0.0336 0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
10.3093 1.9019 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7844 -0.2634 1.0428 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5931 1.6719 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
11.8306 0.5894 0.6908 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1266 1.1799 0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1381 1.4206 -1.1396 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7406 -0.1121 -2.2597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9574 -1.8430 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9813 -1.4898 -0.7618 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0401 -0.6263 -2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1211 -1.0524 1.5256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6393 1.2543 2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0334 -0.4363 2.6290 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4181 -3.0612 -0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6312 -2.3195 -2.3530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4835 2.7547 0.9356 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7598 2.0431 2.5175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2972 -1.5673 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4214 -3.2886 -2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4180 -3.1257 -0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4383 -2.3049 0.8736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7305 -2.4685 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 0.0330 2.5201 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6071 3.3776 -0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0377 -0.7102 2.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5403 0.1038 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1343 -1.2260 1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1907 2.1195 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4996 3.6741 1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6712 0.3885 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 0.4229 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6727 1.2473 -1.4029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7430 0.0641 -2.7185 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8787 -1.8325 -1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0567 -3.3006 -0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4559 0.3347 1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5766 2.0335 -2.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7285 0.5841 -2.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8738 2.1348 -2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1778 -0.6725 -0.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2648 0.6971 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1996 0.2701 1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3685 -1.9346 1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6128 -1.7150 0.1472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3600 1.6167 1.7126 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0332 2.4424 0.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6500 1.9536 0.2912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9699 1.8049 -0.5846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0747 0.3550 -1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7703 3.5067 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0495 -5.3341 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7836 0.1890 0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8737 1.9219 -1.6980 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7222 -0.7349 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1398 2.7504 -1.3085 H 0 0 0 0 0 0 0 0 0 0 0 0
10.9648 -1.1109 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3996 2.3438 -0.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6810 1.0503 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
1 91 1 0 0 0 0
2 34 1 0 0 0 0
2 92 1 0 0 0 0
3 34 2 0 0 0 0
4 36 1 0 0 0 0
4 37 1 0 0 0 0
5 37 2 0 0 0 0
6 45 1 0 0 0 0
6 99 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 17 1 0 0 0 0
8 46 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 18 1 0 0 0 0
10 28 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 47 1 0 0 0 0
12 14 1 0 0 0 0
12 48 1 0 0 0 0
12 49 1 0 0 0 0
13 16 1 0 0 0 0
13 23 2 0 0 0 0
14 50 1 0 0 0 0
14 51 1 0 0 0 0
15 24 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 20 1 0 0 0 0
16 27 1 0 0 0 0
16 52 1 0 0 0 0
17 23 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 21 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 26 1 0 0 0 0
19 57 1 0 0 0 0
19 58 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
20 34 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
22 63 1 0 0 0 0
23 64 1 0 0 0 0
24 26 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 30 1 0 0 0 0
27 35 1 0 0 0 0
27 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 33 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 33 1 0 0 0 0
30 36 1 0 0 0 0
30 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
32 83 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
35 86 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
36 89 1 0 0 0 0
36 90 1 0 0 0 0
37 38 1 0 0 0 0
38 39 2 0 0 0 0
38 93 1 0 0 0 0
39 40 1 0 0 0 0
39 94 1 0 0 0 0
40 41 2 0 0 0 0
40 42 1 0 0 0 0
41 43 1 0 0 0 0
41 95 1 0 0 0 0
42 44 2 0 0 0 0
42 96 1 0 0 0 0
43 45 2 0 0 0 0
43 97 1 0 0 0 0
44 45 1 0 0 0 0
44 98 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-1,6a,6b,9,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
4.2 InChl
InChI=1S/C39H54O6/c1-24-26(23-45-32(42)14-9-25-7-10-27(40)11-8-25)15-20-39(34(43)44)22-21-37(5)28(33(24)39)12-13-30-36(4)18-17-31(41)35(2,3)29(36)16-19-38(30,37)6/h7-12,14,24,26,29-31,33,40-41H,13,15-23H2,1-6H3,(H,43,44)/b14-9+/t24-,26-,29-,30+,31-,33-,36-,37+,38+,39-/m0/s1
4.3 InChlKey
KZEFHUMSFIGJBU-BFDBMYDBSA-N
4.4 Canonical SMILES
CC1C(CCC2(C1C3=CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)C=CC6=CC=C(C=C6)O
4.5 lsomeric SMILES
C[C@H]1[C@@H](CC[C@]2([C@@H]1C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 钝性鸡蛋花 |
Obtuse Frangipani |
Plumeria obtusa |
7. 相关靶点
8. 相关疾病
