3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-4.8574 0.2259 -0.9752 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0440 -2.5275 -1.0504 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7527 -1.5724 0.3230 O 0 0 0 0 0 0 0 0 0 0 0 0
9.4929 -0.6038 0.9022 O 0 0 0 0 0 0 0 0 0 0 0 0
8.4838 1.2702 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5217 -0.1974 -0.4845 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3096 1.1375 -0.0878 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8162 1.2184 -0.4677 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4036 0.1139 -1.0315 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4185 -0.3372 0.7743 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5693 0.6160 0.3833 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8995 0.3999 -0.7284 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5870 2.2608 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5035 2.4172 -0.3647 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1035 2.0962 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0718 -1.2856 -0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6232 -0.1820 -1.5871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5845 -1.4144 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9538 1.9372 -0.5702 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8420 0.4836 1.2622 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9096 -1.7696 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 0.8062 1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1376 0.3297 -2.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9277 -0.1188 -1.7284 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2504 -0.9794 1.5182 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0702 -1.7928 2.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0337 1.2673 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3472 0.2922 -1.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7850 -1.6354 -1.8837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7326 -0.2281 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 0.2254 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1541 -0.5554 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1511 -2.0552 0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4122 0.1572 1.1967 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8573 1.6204 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 0.0097 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1176 -0.0593 0.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3152 3.2735 0.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 2.2069 1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4392 3.1509 0.4463 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1518 2.9220 -1.2723 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5167 2.6753 1.1464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4759 2.5655 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2226 -1.5764 0.3519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3314 -2.0448 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4029 0.5011 -2.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -1.1640 -2.0355 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3720 2.4368 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 2.2108 0.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6054 0.9155 2.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0838 -2.3638 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2317 -2.2686 0.1334 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6992 -0.0785 1.7330 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4616 1.6367 2.0635 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9048 0.6312 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4629 1.3178 -2.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9193 0.2348 -2.8145 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6460 -0.4084 -3.1767 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7756 0.3375 -2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0611 -1.0055 2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3758 -2.8345 2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7428 -1.3995 3.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8148 2.3375 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9118 1.1554 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3084 0.9218 -0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0661 -0.0905 -2.0244 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4517 1.3837 -1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6428 -2.1434 -0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9825 -1.9157 -2.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6965 -2.0511 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0075 -2.4868 0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6345 -1.3149 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0654 0.1718 0.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2400 1.3078 0.4953 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6321 -2.4485 -0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1495 -2.4849 0.9255 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7013 -2.4245 1.7289 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3331 -0.1538 1.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 17 1 0 0 0 0
2 18 2 0 0 0 0
3 25 1 0 0 0 0
3 71 1 0 0 0 0
4 34 1 0 0 0 0
4 78 1 0 0 0 0
5 34 2 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 14 1 0 0 0 0
7 22 1 0 0 0 0
8 13 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 21 1 0 0 0 0
10 36 1 0 0 0 0
11 15 1 0 0 0 0
11 20 1 0 0 0 0
12 19 1 0 0 0 0
12 24 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 19 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 25 1 0 0 0 0
20 27 1 0 0 0 0
20 50 1 0 0 0 0
21 26 1 0 0 0 0
21 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 56 1 0 0 0 0
23 57 1 0 0 0 0
23 58 1 0 0 0 0
24 28 1 0 0 0 0
24 29 1 0 0 0 0
24 59 1 0 0 0 0
25 26 1 0 0 0 0
25 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 1 0 0 0 0
30 72 1 0 0 0 0
30 73 1 0 0 0 0
31 32 2 0 0 0 0
31 74 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-6-[(1R,4S,5S,8R,9R,12R,13S,16S,17S)-16-hydroxy-5,9,17-trimethyl-11-oxo-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadecan-8-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C29H44O5/c1-17(7-6-8-18(2)25(32)33)20-11-13-26(4)22-12-14-29-19(3)21(30)9-10-23(29)28(22,16-34-29)24(31)15-27(20,26)5/h8,17,19-23,30H,6-7,9-16H2,1-5H3,(H,32,33)/b18-8+/t17-,19+,20-,21+,22+,23+,26+,27-,28-,29+/m1/s1
4.3 InChlKey
BGEBMNJNYRCNCU-RIPWTOCISA-N
4.4 Canonical SMILES
CC1C(CCC2C13CCC4C2(CO3)C(=O)CC5(C4(CCC5C(C)CCC=C(C)C(=O)O)C)C)O
4.5 lsomeric SMILES
C[C@H]1[C@H](CC[C@@H]2[C@]13CC[C@@H]4[C@@]2(CO3)C(=O)C[C@]5([C@]4(CC[C@@H]5[C@H](C)CC/C=C(\C)/C(=O)O)C)C)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 |
| 锦灯笼 |
Calyx Seu Fructus Physalis |
- |
| 罗汉果 |
Grosvenor Momordica Fruit |
Fructus Momordicae |
| 使君子 |
fruit of Rangooncreeper |
Fructus Quisqualis |
| 西北木 |
Crown Imperial |
Fritillaria imperialis |
| 新疆贝母 |
Sinkiang Fritillary |
Fritillaria walujewii |
| 伊贝母 |
Sinkiang Fritillary Bulb |
Buibus Fritillariae Pallidiflorae |
7. 相关靶点
8. 相关疾病
