3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 87 0 1 0 0 0 0 0999 V2000
-5.9722 0.4828 0.9965 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.1951 1.2304 -0.8933 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7910 1.8883 -1.7941 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7888 2.6342 0.1148 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4518 -1.1774 0.3312 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6537 0.4684 0.6511 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0768 -0.8625 0.0400 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3520 0.0678 -0.0651 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0293 0.7524 -0.1015 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0581 -0.4479 -0.1089 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8633 -0.2342 0.3398 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6656 1.6345 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8089 1.3272 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4124 -1.6173 -0.2029 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0511 -2.0330 0.2922 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9082 -2.4169 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3756 -1.7885 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1691 -0.1056 -1.1359 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3633 -2.4441 -0.9908 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7070 2.0893 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9065 0.9853 -0.3521 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.9162 -0.4880 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6052 -1.5706 1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8020 0.9592 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8545 0.4153 2.1872 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2803 0.4230 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0765 2.2765 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6291 -1.3712 -1.1403 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3084 0.7094 0.1931 C 0 0 2 0 0 0 0 0 0 0 0 0
5.7678 -0.6105 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9205 -2.5275 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0901 -1.2730 -1.5266 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6919 0.7744 1.6778 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0527 1.8496 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 -0.7257 -1.0486 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7464 0.8865 -1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8801 -0.2890 1.4366 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 1.9393 -0.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 2.5200 0.9487 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3831 2.2159 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9581 1.2379 1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6378 -2.9708 -0.0937 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2354 -2.2043 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2804 -2.5141 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7222 -3.3351 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1779 -1.8357 -1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0467 -2.6277 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7557 0.2890 -2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6840 -3.4946 -1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3648 -2.1366 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 2.9388 0.0234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8536 2.1488 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3839 -0.2485 2.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 -1.4620 1.3177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5868 -0.7217 2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5474 -2.0684 2.0376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1688 -2.2738 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6235 1.2561 -1.0456 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5146 1.8332 0.5908 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9225 0.5388 2.7388 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4802 1.2341 2.5498 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3057 -0.5140 2.5350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9446 -0.1754 -2.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5744 1.4650 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2801 0.3244 -2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6122 3.0726 0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9574 2.6324 -1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0203 -2.3273 -1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3125 -0.8151 -2.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2254 -1.2622 0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5633 -0.4481 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6175 -3.2867 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4418 -1.9669 1.7305 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1167 -3.0888 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 -1.7236 -0.6629 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5328 -2.0578 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8698 -0.9321 -2.2165 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4810 2.1158 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1762 0.0096 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4317 1.7429 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7689 0.6255 1.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2642 2.6230 -2.2395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 22 1 0 0 0 0
2 21 1 0 0 0 0
2 78 1 0 0 0 0
3 34 1 0 0 0 0
3 82 1 0 0 0 0
4 34 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 23 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 25 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 11 1 0 0 0 0
8 13 1 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 20 1 0 0 0 0
9 36 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
10 22 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 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
18 21 1 0 0 0 0
18 32 1 0 0 0 0
18 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 27 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 27 1 0 0 0 0
22 53 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 29 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 30 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 30 1 0 0 0 0
29 33 1 0 0 0 0
29 34 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
32 77 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,4S,5R,8S,11R,13R,14S,17R,18S,21S,24R)-21-hydroxy-5,8,11,14,17,24-hexamethyl-22-oxahexacyclo[19.2.1.01,18.04,17.05,14.08,13]tetracosane-11-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-19-29-9-7-20-26(4,21(29)8-10-30(19,33)34-18-29)14-16-28(6)22-17-25(3,23(31)32)12-11-24(22,2)13-15-27(20,28)5/h19-22,33H,7-18H2,1-6H3,(H,31,32)/t19-,20+,21+,22-,24-,25-,26-,27-,28+,29+,30+/m1/s1
4.3 InChlKey
ZXENWDWQTWYUGY-UUZWCOCASA-N
4.4 Canonical SMILES
CC1C23CCC4C(C2CCC1(OC3)O)(CCC5(C4(CCC6(C5CC(CC6)(C)C(=O)O)C)C)C)C
4.5 lsomeric SMILES
C[C@@H]1[C@@]23CC[C@H]4[C@]([C@@H]2CC[C@@]1(OC3)O)(CC[C@@]5([C@@]4(CC[C@@]6([C@H]5C[C@](CC6)(C)C(=O)O)C)C)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 |
| 东北雷公藤 |
Radix Tripterygii regeli |
- |
| 火麻仁 |
Hemp Seed |
Semen Canbis;Fructus Canbis |
| 苦楝皮 |
Meliae Cortex |
- |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
| 云南美登木 |
Yunnan Mayten |
Maytenus hookeri |
7. 相关靶点
8. 相关疾病
