3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 75 0 1 0 0 0 0 0999 V2000
2.8378 0.8668 0.3553 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6243 -0.6839 0.8249 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1659 -1.4191 -0.1639 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2443 -0.0027 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6374 -1.2215 0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6759 0.2041 0.8671 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7700 0.1812 -0.8195 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4116 0.9271 0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6152 -0.3041 0.3869 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7460 -1.1795 -0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.6921 -1.8495 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7248 -0.1259 -0.2002 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.1956 -1.7255 0.8142 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1653 -0.1662 0.1040 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0131 -2.4532 -1.2889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1135 1.6336 -1.1963 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5471 0.5324 -1.3221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3624 -2.5417 -1.0788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4846 1.2238 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9477 -0.3491 1.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5584 1.9941 -1.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6548 -1.2239 -0.9198 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5201 1.5794 -0.7793 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5254 0.3164 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3967 0.9762 0.3219 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.4524 -0.0791 1.3110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8445 1.7203 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7524 1.1280 0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3022 2.0413 0.9367 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2315 0.2074 -1.5998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8975 -1.9489 1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7415 0.2017 1.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0429 -0.4393 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2478 1.0831 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6350 1.9091 -0.0243 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3847 0.3603 1.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3309 -0.7829 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4387 -1.2526 1.9395 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4576 -2.8879 1.3222 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4945 -2.4626 0.0633 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7073 -2.0053 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 -2.1642 -2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0287 -2.5760 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3737 -3.4357 -0.9661 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7994 1.8150 -2.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5570 2.3420 -0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8802 1.0299 -2.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1136 -0.2260 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7097 -3.0496 -0.1731 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2157 -2.4373 -1.7562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 -3.2039 -1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 -1.1058 1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5376 0.3345 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8170 -1.3619 1.8356 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 2.9789 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6950 -1.0585 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6112 -2.2358 -0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0619 -1.2123 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1453 1.9571 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9570 2.4362 -0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1712 -0.1823 2.1297 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9502 1.0704 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0387 0.2066 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8718 0.0593 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9590 -0.9468 0.8731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1281 2.6183 -0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7555 1.5409 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7173 2.8402 1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9427 2.4940 0.1725 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9515 1.6037 1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 12 1 0 0 0 0
2 24 1 0 0 0 0
2 52 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 30 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 31 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
10 37 1 0 0 0 0
11 13 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 17 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 19 1 0 0 0 0
14 20 1 0 0 0 0
14 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 21 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 23 1 0 0 0 0
17 47 1 0 0 0 0
17 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 21 2 0 0 0 0
19 27 1 0 0 0 0
20 26 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 25 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
24 25 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 29 1 0 0 0 0
25 63 1 0 0 0 0
26 28 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 2 0 0 0 0
27 66 1 0 0 0 0
28 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
29 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,4S,5'R,6R,7S,8R,9S,12S,13R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-16,18-diene-6,2'-piperidine]
4.2 InChl
InChI=1S/C27H41NO/c1-17-10-14-27(28-16-17)18(2)24-23(29-27)15-22-20-9-8-19-7-5-6-12-25(19,3)21(20)11-13-26(22,24)4/h5,7-8,17-18,20-24,28H,6,9-16H2,1-4H3/t17-,18+,20-,21+,22?,23+,24+,25+,26+,27-/m1/s1
4.3 InChlKey
OYNIUJOJEWHJPN-WUIYOFAPSA-N
4.4 Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC=C6)C)C)C)NC1
4.5 lsomeric SMILES
C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CCC=C6)C)C)C)NC1
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
