3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
4.8923 -1.8736 -1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4287 0.7828 1.5126 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2829 0.3706 0.2004 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4199 0.4234 0.0332 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.9653 0.3694 -0.0662 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.3058 0.7803 1.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3623 -0.9071 0.1919 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7968 -0.8240 -0.3900 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6747 -0.9872 -0.1723 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2841 1.5895 -0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4793 0.4921 0.1083 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7505 1.4558 -0.7897 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4394 -2.1154 -0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8180 1.6807 -0.5881 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8184 -2.1563 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7758 -1.8950 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9559 0.2402 -0.2864 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1005 -0.8980 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1745 -1.2556 0.0260 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1793 1.5458 -0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7610 -0.9747 -1.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9190 0.1959 -0.3070 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3833 0.7238 1.6482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9514 1.1071 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5784 -1.6871 1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3396 2.3918 -0.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9689 1.4248 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3618 1.8198 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3572 0.1064 2.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4733 -1.0736 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7948 -1.1776 -1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1111 2.5449 -0.3070 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0025 1.5542 -1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7753 1.2281 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2830 2.4403 -0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0970 -3.0413 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5688 -2.0838 -1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2090 1.7936 -1.6079 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0907 2.6174 -0.0851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3028 -3.1068 0.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7100 -2.1356 1.4279 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6967 -2.8456 -0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5657 -2.1068 1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1182 0.4099 -1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7426 -1.4376 0.9438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1426 1.9026 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6749 2.3210 -0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7155 -0.7449 -2.4223 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5234 -2.0057 -2.2298 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0076 -0.3355 -2.4097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9968 -0.1051 -1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8999 1.6457 1.9399 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3561 0.8484 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8244 -0.0944 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5944 -1.6012 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9742 -2.4533 1.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2578 0.6219 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9813 -2.8173 -0.8188 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7837 2.1736 -1.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4644 3.0332 -0.3729 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0787 2.9191 0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0426 1.3381 -0.3277 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8457 1.3374 -1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6801 2.4272 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 58 1 0 0 0 0
2 24 2 0 0 0 0
3 22 1 0 0 0 0
3 27 1 0 0 0 0
3 57 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 12 1 0 0 0 0
6 28 1 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 13 1 0 0 0 0
7 30 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 21 1 0 0 0 0
9 15 1 0 0 0 0
9 18 1 0 0 0 0
9 31 1 0 0 0 0
10 14 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 20 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 19 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 24 1 0 0 0 0
17 44 1 0 0 0 0
18 22 1 0 0 0 0
18 25 2 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 26 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(1S,3R,6S,8R,11S,12S,14R,15R,16R)-14-hydroxy-12,16-dimethyl-6-(methylamino)-7-methylidene-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]ethanone
4.2 InChl
InChI=1S/C24H37NO2/c1-14-16-6-7-19-22(4)12-18(27)20(15(2)26)21(22,3)10-11-24(19)13-23(16,24)9-8-17(14)25-5/h16-20,25,27H,1,6-13H2,2-5H3/t16-,17-,18+,19-,20-,21+,22-,23+,24-/m0/s1
4.3 InChlKey
KTASKRCJBXZGMH-WMYNZDBHSA-N
4.4 Canonical SMILES
CC(=O)C1C(CC2(C1(CCC34C2CCC5C3(C4)CCC(C5=C)NC)C)C)O
4.5 lsomeric SMILES
CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5=C)NC)C)C)O
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 |
| 黄杨木叶 |
Chinese Box Juvenile Leaf |
Buxus microphylla var. sinica |
7. 相关靶点
8. 相关疾病
