3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 77 0 1 0 0 0 0 0999 V2000
-3.2015 -2.6065 -0.1825 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9794 -1.2681 -1.5914 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7774 2.3647 -1.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9391 1.2798 0.5831 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1456 1.6010 0.9166 O 0 0 0 0 0 0 0 0 0 0 0 0
8.7483 -0.3987 -1.0122 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2224 -0.5726 0.8599 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7568 -0.7221 0.4488 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9321 0.3869 -0.1623 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0072 0.6203 0.5010 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9078 -1.8953 1.0133 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.3294 -2.0789 0.5563 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.4849 0.4422 0.1202 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.0761 -0.9873 -0.1764 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4096 0.1179 0.0797 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1745 1.7441 -0.2041 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6642 1.5843 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1494 -1.6741 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5727 -1.2063 0.8643 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 1.2773 1.9047 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5859 -1.0524 0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5717 1.0777 0.2894 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.7593 0.9052 1.5740 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2759 1.4133 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3329 0.1102 -0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8919 0.3224 0.3475 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7517 1.2248 -0.9097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6099 2.1327 -0.8165 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1649 -0.4227 -0.9469 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5488 -1.0093 -0.8956 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2380 0.8919 0.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5178 -0.4165 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7244 -2.2560 -1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9187 -0.9298 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2626 -0.1149 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7578 -1.0910 -0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8097 -0.0387 -1.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5714 -2.4604 1.8726 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9548 -2.7994 1.0654 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3627 -0.1549 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5623 2.3828 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3189 2.2915 0.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2112 2.5786 -0.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5356 1.2242 -1.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0197 -1.6002 2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0120 -2.7176 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0757 -1.9815 0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1147 -1.0830 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5243 2.2662 1.8593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9396 1.4403 2.3292 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6141 0.6805 2.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0121 -1.9731 -0.2885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7695 -1.0840 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4912 1.6132 1.2412 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8202 1.1041 1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4472 0.1637 2.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2392 1.8432 1.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3005 -2.1740 -1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4134 0.0185 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9283 -0.3563 1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3325 2.0228 -1.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8487 2.8974 -0.6452 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5624 2.6714 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 1.7096 -1.8104 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1399 0.2383 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4394 -1.2188 -1.1246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1313 -3.0732 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7623 -2.5916 -1.7793 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3860 -2.0788 -2.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3321 -0.6441 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9678 -2.0226 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4122 -0.7130 -1.8689 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 14 1 0 0 0 0
2 58 1 0 0 0 0
3 24 2 0 0 0 0
4 26 1 0 0 0 0
4 31 1 0 0 0 0
5 31 2 0 0 0 0
6 34 1 0 0 0 0
6 72 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 36 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 37 1 0 0 0 0
10 15 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
11 12 1 0 0 0 0
11 38 1 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 14 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 21 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 25 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 26 1 0 0 0 0
22 28 1 0 0 0 0
22 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 59 1 0 0 0 0
26 29 1 0 0 0 0
26 60 1 0 0 0 0
27 61 1 0 0 0 0
28 62 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 30 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 32 2 0 0 0 0
30 33 1 0 0 0 0
31 32 1 0 0 0 0
32 34 1 0 0 0 0
33 67 1 0 0 0 0
33 68 1 0 0 0 0
33 69 1 0 0 0 0
34 70 1 0 0 0 0
34 71 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,4S,5R,10R,11S,14R,15R,18S)-5-hydroxy-15-[(1S)-1-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
4.2 InChl
InChI=1S/C28H38O6/c1-14-12-20(33-25(31)16(14)13-29)15(2)17-7-8-18-22-19(9-11-26(17,18)3)27(4)21(30)6-5-10-28(27,32)24-23(22)34-24/h5-6,15,17-20,22-24,29,32H,7-13H2,1-4H3/t15-,17+,18-,19-,20+,22-,23-,24-,26+,27-,28-/m0/s1
4.3 InChlKey
AWVMHXZWAKRDGG-MEBIVHGNSA-N
4.4 Canonical SMILES
CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3C5C(O5)C6(C4(C(=O)C=CC6)C)O)C)CO
4.5 lsomeric SMILES
CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)C=CC6)C)O)C)CO
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 |
| 洋金花 |
Datura Flower |
Flos Daturae |
7. 相关靶点
8. 相关疾病
