3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
79 82 0 1 0 0 0 0 0999 V2000
-8.1379 -0.5096 0.7967 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3244 0.6199 -0.3320 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6786 -0.7893 -0.0998 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7677 0.6538 0.2413 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2867 -0.7793 -0.7403 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6415 0.3055 -0.1457 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5636 -0.4503 -0.4962 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9240 0.0002 -0.9578 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4168 1.7776 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0122 1.6809 -0.4251 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5619 -1.9313 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5621 -2.0453 -0.6936 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -1.8460 -0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6069 1.8800 -0.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0500 -0.1186 -0.2964 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9935 -1.5456 -0.9657 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0618 1.3992 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7664 0.5250 1.7843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8974 0.1530 1.3752 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2114 0.6482 -0.4687 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.7897 -0.9423 0.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3969 0.2114 -1.3561 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0525 2.1720 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7265 0.8732 -0.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1733 0.5845 0.4794 C 0 0 1 0 0 0 0 0 0 0 0 0
6.2216 -0.9314 0.8273 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5003 1.3122 0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2373 -1.6860 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4940 -1.2214 2.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4075 0.7501 -1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5699 -0.9706 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4375 -0.5568 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4032 -0.2993 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7555 0.3193 -1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8521 2.7346 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3639 1.8069 1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0261 1.8656 -1.5063 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5663 2.5089 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1543 -2.9012 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5287 -1.9144 -1.7495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2471 -2.7777 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5063 -2.5306 0.2872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6156 -2.5941 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1153 -2.0949 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4194 2.1627 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4075 2.7585 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5679 -0.2733 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6675 -1.9371 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 -1.9107 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4251 1.6115 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7177 1.9346 -0.7002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7714 0.5360 2.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2879 -0.3926 2.1344 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2412 1.3668 2.2473 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0269 0.1575 1.9590 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4165 -0.7792 1.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5070 0.9732 1.7664 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4201 0.3075 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7831 -2.0067 0.4939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3655 -0.8364 1.7498 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1798 0.4856 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5134 -0.8766 -1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0039 2.6930 -0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4807 2.4905 0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5921 2.5588 -1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6934 1.9528 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4934 0.5094 -1.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5284 -0.6595 -0.0811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4426 1.0474 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2349 -1.3644 0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3848 2.3882 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2965 0.9577 0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8306 1.1874 1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2100 -2.7568 0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0186 -1.5889 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2611 -1.3426 0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3769 -2.2900 2.5170 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5101 -0.9372 2.5961 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7897 -0.6769 2.9430 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 68 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 9 1 0 0 0 0
2 30 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
3 31 1 0 0 0 0
4 7 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
6 19 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 33 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 35 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 16 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 17 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 17 1 0 0 0 0
15 21 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 22 1 0 0 0 0
20 23 1 0 0 0 0
20 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 24 1 0 0 0 0
22 61 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 25 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 26 1 0 0 0 0
25 27 1 0 0 0 0
25 69 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
29 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3aR,3bS,5aR,6R,8aS,8bS,10aS)-6-[(2R,5S)-5,6-dimethylheptan-2-yl]-3a,5a-dimethyl-1,2,3,3b,4,5,6,7,8,8a,8b,9,10,10a-tetradecahydroindeno[5,4-e]inden-1-yl]methanol
4.2 InChl
InChI=1S/C28H50O/c1-18(2)19(3)7-8-20(4)23-11-12-25-22-9-10-24-21(17-29)13-15-28(24,6)26(22)14-16-27(23,25)5/h18-26,29H,7-17H2,1-6H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+,28-/m0/s1
4.3 InChlKey
XECDPPSJTBYLQR-MXTYQCKISA-N
4.4 Canonical SMILES
C[C@H](CC[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H]4CO)C)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
