3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
84 86 0 1 0 0 0 0 0999 V2000
8.7007 -1.5170 2.2094 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3562 -1.0067 0.4925 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5130 -4.6484 -0.6402 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6660 1.0387 -1.2536 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9803 0.8342 -0.4573 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6632 0.4049 -0.2577 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5961 1.1765 0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0723 0.9959 1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6231 0.2761 -2.5991 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1974 1.6062 -0.9460 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7572 0.5059 -0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3937 2.5430 -1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2861 -0.4456 -2.8569 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9338 0.2431 -2.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 1.3845 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4854 1.2917 -2.4163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8087 0.7923 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8901 -0.0757 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0992 -0.1843 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1613 0.8719 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5958 -1.6176 1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2144 1.1586 0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6257 1.1910 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0982 -2.3208 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5360 -2.4724 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0908 1.4184 1.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6083 0.3893 0.6405 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.0551 0.6550 2.6267 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4962 0.7647 2.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2111 2.2943 2.2633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5081 -1.4189 -0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2070 -2.9084 -0.9539 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7792 -3.2203 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2074 -0.2409 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8766 -0.6751 -0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8573 2.2073 1.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1118 0.5152 1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8030 0.3326 1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5938 1.9645 1.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7948 0.9597 -3.4386 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4074 -0.4868 -2.6521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 2.6833 -0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4529 3.1419 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4002 2.7115 -1.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1061 2.9722 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3575 -1.4655 -2.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1355 -0.5583 -3.9372 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7881 -0.4183 -2.4154 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1186 1.1876 -2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2755 1.9715 -0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2521 1.7996 0.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7651 1.7483 -3.0955 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4584 1.7092 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5372 0.2154 -2.6054 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6062 0.8889 1.0904 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0727 -0.6748 0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1418 -0.4826 -0.8997 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8597 0.2952 1.9801 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9301 0.4053 0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3532 0.7006 -1.5140 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9475 2.2430 -0.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6585 0.9542 -1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2936 -2.4992 -0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5546 -3.2871 0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8783 -1.7266 -0.4515 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6798 -2.6800 1.3477 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1731 -1.9787 2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9553 -3.4339 2.3156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6359 0.5909 0.3121 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0174 1.0107 3.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7520 -0.4000 2.6493 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0338 -2.4138 2.3837 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8559 1.7912 2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1311 0.1040 2.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5564 2.9013 1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 2.4642 3.3343 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5333 -1.2274 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8086 -0.9281 -1.5352 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3722 -3.2428 -1.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9077 -3.4576 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6124 -2.9213 0.5228 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 -2.6696 -1.1348 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1823 -5.1715 -0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6674 -4.9441 -1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 72 1 0 0 0 0
2 27 1 0 0 0 0
2 31 1 0 0 0 0
3 33 1 0 0 0 0
3 83 1 0 0 0 0
3 84 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
10 42 1 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 43 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 14 1 0 0 0 0
13 46 1 0 0 0 0
13 47 1 0 0 0 0
14 48 1 0 0 0 0
14 49 1 0 0 0 0
15 18 1 0 0 0 0
15 50 1 0 0 0 0
15 51 1 0 0 0 0
16 52 1 0 0 0 0
16 53 1 0 0 0 0
16 54 1 0 0 0 0
17 20 1 0 0 0 0
17 55 1 0 0 0 0
18 19 1 0 0 0 0
18 56 1 0 0 0 0
18 57 1 0 0 0 0
19 21 1 0 0 0 0
19 58 1 0 0 0 0
19 59 1 0 0 0 0
20 22 2 0 0 0 0
20 60 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 23 1 0 0 0 0
22 26 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
25 68 1 0 0 0 0
26 28 1 0 0 0 0
26 30 2 0 0 0 0
27 29 1 0 0 0 0
27 69 1 0 0 0 0
28 29 1 0 0 0 0
28 70 1 0 0 0 0
28 71 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 32 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 33 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
33 81 1 0 0 0 0
33 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R)-6-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(5S)-5-(3-aminopropoxy)-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-2-methylheptan-2-ol
4.2 InChl
InChI=1S/C30H51NO2/c1-22-11-14-26(33-20-8-19-31)21-25(22)13-12-24-10-7-18-30(5)27(15-16-28(24)30)23(2)9-6-17-29(3,4)32/h12-13,23,26-28,32H,1,6-11,14-21,31H2,2-5H3/b24-12+,25-13-/t23-,26+,27-,28+,30-/m1/s1
4.3 InChlKey
RAIPMHBURQASRR-BAUWAPLESA-N
4.4 Canonical SMILES
CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)OCCCN)C
4.5 lsomeric SMILES
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)OCCCN)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
