3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
77 82 0 1 0 0 0 0 0999 V2000
5.7509 0.2268 -0.8097 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7318 -1.6189 1.2765 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1332 -2.0383 -0.9781 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9509 0.9689 -0.2454 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5458 0.8010 0.3986 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5987 -0.4620 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.1676 -0.5313 -0.6783 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5389 1.1716 -0.2804 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8839 -0.2459 -0.3466 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8822 0.3835 0.3823 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3530 -0.2511 -0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8520 1.8654 0.6484 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2867 2.1721 0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3424 1.8264 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7376 -1.3695 -1.2902 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 2.0773 0.7193 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0423 1.0660 0.1313 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4418 -1.2472 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4437 0.2769 0.4611 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6473 -1.9932 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9538 -1.0935 0.9539 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8464 1.6649 -1.6366 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7409 -1.1989 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4829 0.3027 1.8748 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2599 0.3157 1.4284 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5232 -0.1609 -2.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4835 1.8154 -1.6925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1605 -2.1678 -0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8340 -1.2098 0.5366 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6912 -1.0770 -0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2029 0.9234 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9449 0.9566 1.7619 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4928 -2.1493 1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5174 -0.9098 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2086 -0.6645 -1.3135 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5427 -0.0021 1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5093 2.9067 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7809 1.5618 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 2.8275 1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1832 2.7041 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 2.4698 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5220 2.2807 -0.6735 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9513 -1.2046 -2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9745 -2.4191 -1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2107 3.0889 0.6925 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9166 1.7326 1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5220 2.0506 0.1567 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9199 -1.1445 1.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2323 -2.2677 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2616 -2.3394 0.5415 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2312 -2.6665 -1.1857 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5807 2.7227 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1025 1.1983 -2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7867 1.6692 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3473 -1.9214 -1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0403 1.0054 2.5286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0054 -0.6759 1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4756 0.2002 2.3193 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3115 0.4007 1.7342 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6439 0.6451 2.2675 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6969 0.9070 -2.2800 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7545 -0.4627 -2.8523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4303 -0.6566 -2.4912 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8791 2.8371 -1.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0782 1.2485 -2.4176 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4660 1.8580 -2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3931 -3.1906 -0.0960 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 -2.0412 -1.4075 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8983 1.9629 -0.8614 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0814 0.3845 -1.6458 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2823 0.9273 -0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8018 2.0411 1.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0180 0.7887 1.9158 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4289 0.5576 2.6427 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0318 -2.0602 2.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2933 -3.1585 1.5302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5782 -2.0607 2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 30 1 0 0 0 0
2 29 2 0 0 0 0
3 30 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 12 1 0 0 0 0
4 22 1 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 34 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 26 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 35 1 0 0 0 0
10 14 1 0 0 0 0
10 19 1 0 0 0 0
10 36 1 0 0 0 0
11 23 2 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 16 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 23 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 25 1 0 0 0 0
17 47 1 0 0 0 0
18 21 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 29 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 28 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 30 1 0 0 0 0
21 33 1 0 0 0 0
22 52 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
24 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 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
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 67 1 0 0 0 0
28 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
32 74 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
(1R,2R,5S,6R,9R,14R,15R,19S,21R)-2,5,6,10,10,14,21-heptamethyl-23-oxahexacyclo[19.2.1.02,19.05,18.06,15.09,14]tetracos-17-ene-11,22-dione
4.2 InChl
InChI=1S/C30H44O3/c1-25(2)20-10-13-30(7)21(28(20,5)12-11-22(25)31)9-8-18-19-16-26(3)17-23(33-24(26)32)27(19,4)14-15-29(18,30)6/h8,19-21,23H,9-17H2,1-7H3/t19-,20-,21+,23+,26+,27+,28-,29+,30+/m0/s1
4.3 InChlKey
SNNNDALPPUPEKW-RSWVLDSRSA-N
4.4 Canonical SMILES
CC1(C2CCC3(C(C2(CCC1=O)C)CC=C4C3(CCC5(C4CC6(CC5OC6=O)C)C)C)C)C
4.5 lsomeric SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4C[C@@]6(C[C@H]5OC6=O)C)C)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 |
| 雷公藤 |
root of common htreewingnut |
radix tripterygii wilfordii |
7. 相关靶点
8. 相关疾病
