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
11.9895 1.6375 0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.8097 -0.3501 1.5954 O 0 0 0 0 0 0 0 0 0 0 0 0
14.7590 -1.4313 0.2139 O 0 0 0 0 0 0 0 0 0 0 0 0
-15.8821 -0.9670 0.3491 O 0 0 0 0 0 0 0 0 0 0 0 0
11.7743 0.2321 -0.0474 C 0 0 2 0 0 0 0 0 0 0 0 0
-11.7010 -0.1302 0.1732 C 0 0 2 0 0 0 0 0 0 0 0 0
12.6862 0.7687 1.0265 C 0 0 1 0 0 0 0 0 0 0 0 0
-12.6106 0.6968 1.0488 C 0 0 1 0 0 0 0 0 0 0 0 0
12.3321 -0.3761 -1.3130 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.2421 -1.2554 -0.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1721 0.8247 0.8635 C 0 0 0 0 0 0 0 0 0 0 0 0
-14.0805 0.4498 1.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8269 -0.0057 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7864 -1.1933 -0.7927 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6869 -0.0881 -0.2492 C 0 0 2 0 0 0 0 0 0 0 0 0
-14.4718 -0.9262 0.5485 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1928 0.9378 2.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.1752 2.0400 1.5435 C 0 0 0 0 0 0 0 0 0 0 0 0
10.4842 -0.3189 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.4885 0.5345 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5303 0.1420 -2.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1448 -1.9059 -1.2503 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6673 -1.1128 -2.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.7919 -2.6215 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
9.2728 0.1407 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.2256 0.1700 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0057 -0.4212 0.4973 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0019 0.8128 -0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1546 -1.6213 1.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1535 2.0130 -1.4218 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7838 0.0300 0.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7558 0.4008 -0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4892 -0.4823 0.5532 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4836 0.9639 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3112 0.0295 0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3037 0.4531 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9773 -0.4621 0.5194 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9689 0.9439 -0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9080 -1.6623 1.4302 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8982 2.1462 -1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9018 0.1867 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8934 0.2951 -0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5016 -0.1181 0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4931 0.5998 -0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
14.4623 1.8602 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
14.6604 0.5511 1.8070 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.4616 0.5532 2.1112 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.5921 1.2263 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8970 1.0225 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
14.2579 -0.6540 -2.2888 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.1769 -2.1198 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.0852 -0.3985 -1.4915 H 0 0 0 0 0 0 0 0 0 0 0 0
15.7122 0.2068 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.2169 -1.7039 1.2767 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3160 0.0041 2.9847 H 0 0 0 0 0 0 0 0 0 0 0 0
12.7639 1.7168 2.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
11.1396 1.2331 2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1105 2.0817 1.7970 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3769 2.8047 0.7863 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.7262 2.3127 2.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5854 -1.1683 1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6681 1.3922 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5418 1.2369 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9557 -0.2354 -3.4613 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4820 -0.1727 -2.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
11.0936 -2.2023 -1.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
12.6820 -2.3973 -2.0698 H 0 0 0 0 0 0 0 0 0 0 0 0
12.5105 -2.3316 -0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.8819 -0.1293 -2.5518 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1218 -1.8569 -2.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5865 -1.2875 -2.1627 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1870 -2.8082 0.8646 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1325 -3.4398 -0.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.6998 -2.6835 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
15.3485 -1.4469 0.9869 H 0 0 0 0 0 0 0 0 0 0 0 0
-16.1081 -1.8577 0.0310 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2097 0.9974 -0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0768 -0.6910 0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6848 -1.3532 2.3165 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7032 -2.4231 0.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2212 -2.0798 1.7222 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7152 2.8013 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7089 1.7311 -2.3245 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2363 2.4830 -1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7405 0.8950 -0.5124 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6724 -0.4674 0.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4762 -1.3398 1.2130 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4825 1.8268 -1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3312 0.8937 -0.5052 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3185 -0.4172 0.4379 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 -2.5236 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3929 -1.4460 2.3888 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8898 -1.9806 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 3.0069 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3852 1.9326 -2.4471 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8800 2.4635 -1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0717 1.0467 -0.6266 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0632 -0.5652 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2531 -0.9616 0.8788 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2445 1.4433 -0.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
3 15 1 0 0 0 0
3 75 1 0 0 0 0
4 16 1 0 0 0 0
4 76 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 18 1 0 0 0 0
9 13 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 14 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 45 1 0 0 0 0
11 46 1 0 0 0 0
12 16 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 15 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 16 1 0 0 0 0
14 51 1 0 0 0 0
14 52 1 0 0 0 0
15 53 1 0 0 0 0
16 54 1 0 0 0 0
17 55 1 0 0 0 0
17 56 1 0 0 0 0
17 57 1 0 0 0 0
18 58 1 0 0 0 0
18 59 1 0 0 0 0
18 60 1 0 0 0 0
19 25 2 0 0 0 0
19 61 1 0 0 0 0
20 26 2 0 0 0 0
20 62 1 0 0 0 0
21 63 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
22 67 1 0 0 0 0
22 68 1 0 0 0 0
23 69 1 0 0 0 0
23 70 1 0 0 0 0
23 71 1 0 0 0 0
24 72 1 0 0 0 0
24 73 1 0 0 0 0
24 74 1 0 0 0 0
25 27 1 0 0 0 0
25 77 1 0 0 0 0
26 28 1 0 0 0 0
26 78 1 0 0 0 0
27 29 1 0 0 0 0
27 31 2 0 0 0 0
28 30 1 0 0 0 0
28 32 2 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 82 1 0 0 0 0
30 83 1 0 0 0 0
30 84 1 0 0 0 0
31 33 1 0 0 0 0
31 85 1 0 0 0 0
32 34 1 0 0 0 0
32 86 1 0 0 0 0
33 35 2 0 0 0 0
33 87 1 0 0 0 0
34 36 2 0 0 0 0
34 88 1 0 0 0 0
35 37 1 0 0 0 0
35 89 1 0 0 0 0
36 38 1 0 0 0 0
36 90 1 0 0 0 0
37 39 1 0 0 0 0
37 41 2 0 0 0 0
38 40 1 0 0 0 0
38 42 2 0 0 0 0
39 91 1 0 0 0 0
39 92 1 0 0 0 0
39 93 1 0 0 0 0
40 94 1 0 0 0 0
40 95 1 0 0 0 0
40 96 1 0 0 0 0
41 43 1 0 0 0 0
41 97 1 0 0 0 0
42 44 1 0 0 0 0
42 98 1 0 0 0 0
43 44 2 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
(1R,3S,6S)-6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-1,5,5-trimethyl-7-oxabicyclo[4.1.0]heptan-3-ol
4.2 InChl
InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33-,34-,37+,38+,39-,40-/m0/s1
4.3 InChlKey
SZCBXWMUOPQSOX-WVJDLNGLSA-N
4.4 Canonical SMILES
CC(=CC=CC=C(C)C=CC=C(C)C=CC12C(CC(CC1(O2)C)O)(C)C)C=CC=C(C)C=CC34C(CC(CC3(O4)C)O)(C)C
4.5 lsomeric SMILES
C/C(=C\C=C\C=C(\C=C\C=C(\C=C\[C@@]12O[C@@]1(C[C@H](CC2(C)C)O)C)/C)/C)/C=C/C=C(/C=C/[C@@]34O[C@@]3(C[C@H](CC4(C)C)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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 川贝母 |
Bulb of Tendrilleaf Fritillary |
Bulbus Fritillariae Cirrhosae |
| 大蒜 |
Garlic |
Bulbus Allii |
| 稻草 |
Rice Straw |
Oryza sativa |
| 番木瓜 |
Papaya Fruit |
Carica papaya |
| 金盏菊 |
Potmarigold Calendula |
Calendula officinalis |
| 粳米 |
Rice |
Oryza sativa |
| 孔雀草 |
French Marigold |
Tagetes patula |
| 杧果 |
Mango Equivalent plant: Mangifera persiciformis |
Mangifera indica |
| 柠檬 |
Lemon Equivalent plant: Citrus limonia |
Citrus limon |
| 酸模 |
Garden Sorrel |
Rumex acetosa |
7. 相关靶点
8. 相关疾病
