3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
62 64 0 1 0 0 0 0 0999 V2000
2.0894 -0.9744 -0.0655 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6343 0.3648 0.7530 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1941 -2.4457 -0.3506 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6192 -2.6469 1.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1257 0.5254 2.4303 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5375 1.3410 0.4736 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3337 1.2902 -0.5137 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9508 -0.0499 1.0087 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0531 2.7159 -1.0051 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8752 0.5419 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7174 2.0805 -0.1504 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2507 0.0288 1.8144 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4237 0.6348 1.0245 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9835 0.4184 -0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9957 1.7494 0.1069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1675 3.4916 -1.4283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4133 3.1816 -1.0468 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8447 3.5462 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1752 -0.3468 -0.4170 C 0 0 2 0 0 0 0 0 0 0 0 0
5.1960 -0.4243 0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2688 -0.5052 -1.4631 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4911 -1.1336 -0.8203 C 0 0 2 0 0 0 0 0 0 0 0 0
2.4302 -2.2530 0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9612 -0.2869 0.3464 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8713 0.1933 1.2740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5525 -3.1141 -0.9567 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5976 -4.2001 -0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -3.7231 -1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2331 1.9355 1.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6677 0.7321 -1.4028 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1607 -0.4159 1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6658 2.6131 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5845 -0.4746 0.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2270 1.0291 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0511 0.7023 2.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5712 -0.8992 2.2891 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1213 1.0586 1.7592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6036 -0.0895 -1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3365 1.4076 -1.2852 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8029 2.3092 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0170 4.3429 -2.0875 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2383 3.7819 -1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8230 3.1085 0.2274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3051 3.6545 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0324 4.5553 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8349 -1.3328 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4509 -1.2820 0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6382 -0.7852 -0.6357 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1366 -0.0060 -0.1441 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5457 0.4723 -1.8770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9028 -1.1304 -2.2858 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2996 -1.2281 -1.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6746 -0.8610 0.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4657 0.6107 -0.0303 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9057 -2.4789 -1.7786 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8874 -2.9664 -1.1124 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5593 -3.7621 -0.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 -4.8901 0.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7537 -4.7850 -1.6432 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2829 -4.3286 -2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4602 -2.9378 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8200 -4.3593 -0.5227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 25 1 0 0 0 0
3 22 1 0 0 0 0
3 56 1 0 0 0 0
4 23 2 0 0 0 0
5 25 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 29 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 30 1 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 16 1 0 0 0 0
9 18 1 0 0 0 0
9 32 1 0 0 0 0
10 14 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 20 1 0 0 0 0
13 37 1 0 0 0 0
14 19 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
16 17 2 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 22 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 24 1 0 0 0 0
22 52 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
24 54 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 55 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 60 1 0 0 0 0
28 61 1 0 0 0 0
28 62 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C23H34O5/c1-13(2)23(26)28-20-10-14(3)9-16-6-5-15(4)19(22(16)20)8-7-18-11-17(24)12-21(25)27-18/h5-6,9,13-15,17-20,22,24H,7-8,10-12H2,1-4H3/t14-,15-,17+,18+,19-,20-,22-/m0/s1
4.3 InChlKey
KJXWSYMXRPCCCZ-INTXDZFKSA-N
4.4 Canonical SMILES
CC1CC(C2C(C(C=CC2=C1)C)CCC3CC(CC(=O)O3)O)OC(=O)C(C)C
4.5 lsomeric SMILES
C[C@@H]1C[C@@H]([C@@H]2[C@H]([C@H](C=CC2=C1)C)CC[C@@H]3C[C@H](CC(=O)O3)O)OC(=O)C(C)C
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
