3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 42 0 1 0 0 0 0 0999 V2000
-3.3039 -0.5697 1.1546 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2553 -0.0252 0.0237 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7519 -0.3248 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 1.2942 0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5473 -1.2216 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3502 1.8039 1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9645 -1.5634 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4752 0.8806 -0.7302 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5172 -1.8065 -0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1849 1.9008 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8534 -1.6751 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5432 -0.8844 0.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1612 0.4442 0.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3759 1.2955 -0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 2.7931 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7690 -2.3416 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8408 0.1319 -0.9814 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5482 1.2000 1.8032 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6156 2.1117 0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2285 -2.0364 0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 -0.9195 1.6606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8420 1.1958 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2944 2.8076 1.4538 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0343 -1.7183 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4685 -1.4659 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6275 -2.4881 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6264 1.6847 -0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4905 0.5993 -1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9660 1.2732 -1.6166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1280 -2.3981 -1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2508 -0.7627 1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8803 -0.6986 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3410 -1.5064 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1233 0.2196 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4204 1.0457 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8865 1.4588 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 2.3799 -1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 2.9216 -2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4185 3.7887 -0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2190 -2.9236 -1.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4512 -3.0264 -0.5658 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3637 -1.5955 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 31 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 9 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 10 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 2 0 0 0 0
9 30 1 0 0 0 0
10 14 2 0 0 0 0
10 15 1 0 0 0 0
11 12 1 0 0 0 0
11 16 1 0 0 0 0
12 13 1 0 0 0 0
12 32 1 0 0 0 0
12 33 1 0 0 0 0
13 14 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 40 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1S,3Z,7Z)-4,8-dimethylcyclodeca-3,7-dien-1-yl]propan-2-ol
4.2 InChl
InChI=1S/C15H26O/c1-12-6-5-7-13(2)9-11-14(10-8-12)15(3,4)16/h6,9,14,16H,5,7-8,10-11H2,1-4H3/b12-6-,13-9-/t14-/m0/s1
4.3 InChlKey
SDMLCXJKAYFHQM-LIJSYYTGSA-N
4.4 Canonical SMILES
C/C/1=C/CC/C(=C\C[C@H](CC1)C(C)(C)O)/C
4.5 lsomeric SMILES
-
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 |
| 东北刺人参 |
Northeast Spineginseng, Tall Oplopanax |
Oplopanax elatus |
7. 相关靶点
8. 相关疾病
