3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 1 0 0 0 0 0999 V2000
1.0626 -0.4127 -0.4484 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8941 1.7061 -0.8482 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3216 -2.3677 0.7064 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1282 0.6614 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 -0.7990 -0.4202 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2269 -0.0757 0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3981 1.4441 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 -0.3827 -1.7707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5205 -2.3332 -0.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1334 1.1326 -1.9063 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6577 -2.8344 0.8734 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2839 -0.9409 0.6285 C 0 0 2 0 0 0 0 0 0 0 0 0
4.4814 1.9641 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1158 2.2458 0.7382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1471 -0.5180 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7998 0.2835 1.3348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8194 -0.9269 -0.7559 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1213 0.6750 1.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1409 -0.5353 -0.9704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7920 0.2657 -0.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0148 0.8979 0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6285 0.8504 -1.5959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7778 -0.2422 1.6833 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2280 -0.5286 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -0.7777 -2.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0648 -0.7985 -1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5551 -2.6733 -0.1578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1288 -2.7866 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6395 1.3854 -2.8440 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 1.5909 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 -3.9287 0.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0421 -2.5095 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -0.5225 1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6571 3.0355 1.2799 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2056 1.8021 2.4790 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 1.4683 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7542 2.0901 1.7602 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2982 3.3178 0.5977 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3045 1.9931 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2894 0.6136 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 -1.5532 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5951 1.3088 1.8648 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6381 -0.8810 -1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0647 0.8609 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8351 1.8866 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8908 0.1354 1.6506 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8975 1.3695 -2.2261 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5372 1.4629 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8792 -0.1115 -2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 12 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 15 1 0 0 0 0
12 33 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 41 1 0 0 0 0
18 20 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(2S,6R)-10,10-dimethyl-1,3,9-trioxaspiro[5.5]undecan-2-yl]-N,N-dimethylaniline
4.2 InChl
InChI=1S/C18H27NO3/c1-17(2)13-18(10-12-21-17)9-11-20-16(22-18)14-5-7-15(8-6-14)19(3)4/h5-8,16H,9-13H2,1-4H3/t16-,18-/m0/s1
4.3 InChlKey
RNXCDKJGMRCTGF-WMZOPIPTSA-N
4.4 Canonical SMILES
CC1(C[C@]2(CCO[C@@H](O2)C3=CC=C(C=C3)N(C)C)CCO1)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
