3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 1 0 0 0 0 0999 V2000
-1.2305 -2.9400 0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5056 0.8348 0.3375 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2070 0.5327 -0.6040 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9220 1.2997 0.0754 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1357 -1.0024 -0.3385 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5881 0.9870 -0.1148 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4565 -0.2813 -0.1153 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4600 -1.3489 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 0.5352 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7044 2.3797 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -1.5696 0.4180 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0612 1.7465 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3715 -0.7871 0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6770 1.8559 1.4564 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6399 -0.1504 0.8474 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9881 -0.5947 -1.5234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6880 -1.4971 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1515 0.6794 -1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1703 -1.4886 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9923 1.7693 -0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5911 1.4008 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3375 -1.2854 1.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7887 -2.3670 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5265 2.3528 -1.8108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5723 3.4211 -0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9331 -1.5564 1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7834 1.6716 -1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5490 2.2147 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0159 2.7051 1.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5893 2.2281 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2706 1.0924 2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1875 -1.0962 0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3169 0.1422 1.8524 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6055 0.2203 -1.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5985 -1.5050 -1.5154 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1809 -0.7533 -2.2457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -2.2008 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5226 -0.7989 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 -2.0518 1.0184 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4285 -2.9747 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2560 0.9065 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 40 1 0 0 0 0
2 15 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 18 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 13 2 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 17 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aR,6R,7aS,7bR)-6-(hydroxymethyl)-3,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]inden-4-ol
4.2 InChl
InChI=1S/C15H24O2/c1-9-11-4-5-15(11,3)12-7-14(2,8-16)6-10(12)13(9)17/h10,12-13,16-17H,4-8H2,1-3H3/t10-,12+,13-,14+,15+/m1/s1
4.3 InChlKey
MEVZCEUQLGKJKW-HUGQBSPZSA-N
4.4 Canonical SMILES
CC1=C2CC[C@@]2([C@H]3C[C@@](C[C@H]3[C@@H]1O)(C)CO)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
