3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 83 0 1 0 0 0 0 0999 V2000
4.9987 1.1896 -1.5078 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9359 1.8039 -0.3379 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5780 -0.4799 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4746 -0.4396 1.2395 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1904 -1.2738 0.0197 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0970 0.6206 -0.0211 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5714 0.2609 0.1118 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3478 -1.4224 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9999 -0.3562 0.8112 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.2152 -0.5513 -0.5087 C 0 0 2 0 0 0 0 0 0 0 0 0
5.5259 -0.0592 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1163 -2.0598 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6246 1.1405 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6036 -1.8375 0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3393 2.0383 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6010 1.3188 -0.2085 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8641 0.9261 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6393 0.7223 -1.4633 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0308 -2.7894 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6602 -0.9636 -0.2005 C 0 0 2 0 0 0 0 0 0 0 0 0
4.8155 2.4147 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4184 -1.8412 -1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5413 -2.4745 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5788 -1.0722 1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1155 -1.2015 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3786 -0.0096 1.8292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6195 -0.6730 -1.3102 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7742 0.2086 -0.9679 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4522 -1.1761 -2.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3194 1.5542 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 2.2862 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6033 0.1692 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5990 1.6528 0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8030 2.3739 1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3513 0.5505 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8213 -0.1014 1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 -0.8475 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8950 -3.1327 0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9423 -1.7606 2.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8400 2.2029 -0.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7886 0.9393 -1.8133 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1735 -2.4132 1.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8491 -2.2667 -0.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0082 2.0722 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7610 2.8038 0.0686 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0889 1.3292 0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4618 1.4994 -1.1412 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6260 -0.2281 -1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0521 1.4263 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -3.5169 0.9920 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7331 -3.2457 -0.7461 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 -0.4786 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2228 2.6123 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9011 3.3664 -0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8555 -1.3154 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1574 -2.9020 -1.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4583 -1.8019 -1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 -3.1252 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0292 -2.6933 1.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2337 -0.0733 2.2166 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0750 -1.7923 2.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6315 -1.1135 2.2393 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1613 -2.1524 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1484 -0.9618 -0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5731 -1.3572 -1.2615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3186 -0.9639 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0253 0.7650 2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4349 0.1830 1.6136 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9120 2.7647 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4110 0.3585 -1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1564 -0.9558 -3.3380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6218 -1.8265 -2.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8521 2.1378 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6047 1.4911 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4700 3.3717 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6971 3.4608 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9680 2.1361 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6942 2.0834 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 18 1 0 0 0 0
2 16 1 0 0 0 0
2 69 1 0 0 0 0
3 28 1 0 0 0 0
3 32 1 0 0 0 0
4 32 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 13 1 0 0 0 0
7 35 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 20 1 0 0 0 0
10 37 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 21 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 21 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 23 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 23 1 0 0 0 0
20 27 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 60 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
25 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 28 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
30 31 1 0 0 0 0
30 73 1 0 0 0 0
30 74 1 0 0 0 0
31 33 2 0 0 0 0
31 75 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[1-[(1S,2S,5R,6S,9R,10R,13R,15S)-15-hydroxy-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.01,13.02,10.05,9]nonadecan-6-yl]ethenyl]-5-methyl-2,3-dihydropyran-6-one
4.2 InChl
InChI=1S/C30H44O4/c1-18-7-9-22(34-25(18)31)19(2)20-11-13-27(5)21(20)8-10-24-28(27,6)14-12-23-26(3,4)30(32)16-15-29(23,24)17-33-30/h7,20-24,32H,2,8-17H2,1,3-6H3/t20-,21-,22+,23+,24+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
GNMZYIRHZHRDGC-GJHSOGOJSA-N
4.4 Canonical SMILES
CC1=CCC(OC1=O)C(=C)C2CCC3(C2CCC4C3(CCC5C46CCC(C5(C)C)(OC6)O)C)C
4.5 lsomeric SMILES
CC1=CC[C@H](OC1=O)C(=C)[C@H]2CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@]46CC[C@@](C5(C)C)(OC6)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 |
| 十大功劳叶 |
leaf of leatherleaf Mahonia |
Folium Mahoe |
| 鸦胆子 |
Java Brucea Fruit |
Fructus Bruceae |
7. 相关靶点
8. 相关疾病
