3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.6361 -0.2539 0.1016 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6889 1.7276 -0.4478 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6114 -0.5317 0.5847 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2263 0.3106 -0.6391 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6145 0.7028 -1.1649 C 0 0 1 0 0 0 0 0 0 0 0 0
2.4428 1.1144 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7855 0.2858 1.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 -1.9366 0.1023 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.7929 1.3173 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1572 -0.5778 -1.8571 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6367 -0.4782 1.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2049 -1.8305 -0.9549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6485 0.4603 0.8330 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3455 2.6356 0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9600 0.8528 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0483 -2.8264 -0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8015 -1.1055 2.6134 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6041 0.5078 -0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5699 -0.3743 -1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3039 -0.2697 -1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5518 1.5133 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4169 0.9555 2.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5019 -0.3885 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4888 -2.4767 0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3253 1.7808 -0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 2.1151 0.4846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1508 -0.3942 -2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5106 -0.8035 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2302 -2.7242 -1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1593 -1.8575 -0.4217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1320 1.0755 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8159 2.8989 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8640 3.1946 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 3.0242 0.3784 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4810 1.2649 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2254 -0.2029 -0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3833 1.3285 -0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4844 -2.4253 -1.3676 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3385 -3.8252 -0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8516 -2.9610 0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0257 -1.7436 3.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7166 -0.9919 3.1844 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0566 -1.0541 -0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0434 -0.9353 -2.0002 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3368 0.2434 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 18 2 0 0 0 0
3 4 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 5 1 0 0 0 0
4 9 1 0 0 0 0
4 20 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 21 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 1 0 0 0 0
8 16 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 13 1 0 0 0 0
11 17 2 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,5S,6S,9S)-9,11,11-trimethyl-2-methylidene-3-tricyclo[4.3.2.01,5]undecanyl] acetate
4.2 InChl
InChI=1S/C17H26O2/c1-10-6-7-13-14-8-15(19-12(3)18)11(2)17(10,14)9-16(13,4)5/h10,13-15H,2,6-9H2,1,3-5H3/t10-,13-,14-,15+,17+/m0/s1
4.3 InChlKey
UZRAQUNNGNYEHD-HKUUDPCDSA-N
4.4 Canonical SMILES
C[C@H]1CC[C@H]2[C@H]3[C@@]1(CC2(C)C)C(=C)[C@@H](C3)OC(=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
7. 相关靶点
8. 相关疾病
