3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-4.4665 0.7339 -1.0496 N 0 0 1 0 0 0 0 0 0 0 0 0
6.0885 -0.0995 -0.0386 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6746 0.2186 0.4973 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8742 -1.0890 0.4262 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.0557 -0.2513 1.0067 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4981 -0.9063 -0.2222 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3184 0.1442 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9058 1.1761 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8566 -2.0698 -0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0166 0.9093 -0.8567 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1437 -1.7459 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0344 0.6949 0.3024 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4944 1.4384 0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7383 0.3980 -0.0635 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2606 -2.2401 -0.2750 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3999 -0.9275 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6327 1.1159 0.9903 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 -2.0877 -0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4919 0.2525 0.3605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6287 1.2811 -1.3299 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8804 -0.8945 -0.7802 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1158 1.1898 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0326 1.7748 -1.8973 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6768 -0.2043 0.3311 C 0 0 2 0 0 0 0 0 0 0 0 0
6.8469 0.5597 1.0236 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2335 0.6288 -1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 -1.4377 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1519 -0.1689 2.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6239 -0.5521 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4944 -0.3069 1.5749 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8208 0.7498 2.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4412 2.1265 1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5590 -3.1129 -0.0424 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9872 -1.8982 -1.2591 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7710 1.9779 -0.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4789 0.4820 -1.7073 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0241 -2.0019 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1841 -2.3612 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9592 1.6853 0.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5919 2.0253 -0.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0409 2.0690 1.5780 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1741 -2.8676 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1438 -2.7889 0.6678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5540 0.5939 1.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2713 2.1367 1.1645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 -2.9991 -0.8081 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7834 0.0215 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1520 1.0489 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6885 -0.6306 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2985 2.2962 -1.0871 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5875 1.3917 -1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9249 0.8632 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2742 -1.9082 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9596 -0.3867 -1.7456 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2007 1.8793 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6169 1.6644 1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0920 1.5829 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5309 1.7868 -2.8714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9402 2.7715 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5926 -0.8194 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6368 0.1157 2.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6912 1.6426 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9182 0.4064 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8492 0.0765 -2.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3057 0.7253 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8436 1.6492 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
1 23 1 0 0 0 0
2 24 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 28 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 29 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 30 1 0 0 0 0
8 13 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 19 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 16 1 0 0 0 0
14 17 1 0 0 0 0
14 20 1 0 0 0 0
15 18 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
17 44 1 0 0 0 0
17 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
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 24 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
22 24 1 0 0 0 0
22 55 1 0 0 0 0
22 56 1 0 0 0 0
23 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
25 61 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,5S,6S,9R,12S,13R,16S)-N,N,6,7,13-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-16-amine
4.2 InChl
InChI=1S/C24H40N2/c1-16-20-8-9-22-19-7-6-17-14-18(25(3)4)10-12-23(17,2)21(19)11-13-24(20,22)15-26(16)5/h6,16,18-22H,7-15H2,1-5H3/t16-,18-,19+,20+,21-,22-,23-,24-/m0/s1
4.3 InChlKey
GPLGAQQQNWMVMM-MYAJQUOBSA-N
4.4 Canonical SMILES
CC1C2CCC3C2(CCC4C3CC=C5C4(CCC(C5)N(C)C)C)CN1C
4.5 lsomeric SMILES
C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)N(C)C)C)CN1C
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 |
| 短柔毛止泻木 |
Shortfluff Holarrhena |
Holarrhena pubescens |
| 繁华止泻木 |
Purplequeen Holarrhena |
Holarrhena floribunda |
| 非洲止泻木 |
African Holarrhena |
Holarrhena africana |
| 退热止泻木 |
Febrifuge Holarrhena |
Holarrhena febrifuga |
| 止泻木皮 |
Droughtdysentery Holarrhena Bark |
Holarrhena antidysenterica |
7. 相关靶点
8. 相关疾病
