3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-7.0314 -0.8141 0.2432 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7574 0.9206 -0.2787 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4528 -0.3203 0.3963 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8181 0.7849 -0.1431 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.4716 -0.5836 -0.6176 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0445 -0.2050 0.3642 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6627 1.2408 0.2817 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9284 -0.6046 0.0233 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8975 -1.6206 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6286 -1.7793 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2641 2.2201 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8339 0.6494 -0.3060 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6300 1.9875 -0.6634 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7212 2.2278 0.9883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8621 -1.1966 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0430 1.9642 -0.0632 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0949 1.0390 -1.7878 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0881 -0.4223 1.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0368 1.1201 1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5509 -0.7979 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3546 -1.2622 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7067 -1.9276 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1259 0.6141 0.5916 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9691 0.1362 0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9923 1.8416 -1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 0.6817 -1.7749 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9789 -1.9685 0.6697 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8203 -0.7346 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1789 -1.9521 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4723 -2.1324 1.2534 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9382 0.8937 2.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9879 0.8243 0.9411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2952 -0.5327 1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7376 -0.5555 1.1060 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3626 -2.4949 0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1666 -1.6719 -1.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9204 -2.7062 -0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8654 -1.9604 0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6161 2.4289 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1393 3.0899 -0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6667 2.0171 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1635 2.9292 -0.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1146 3.2509 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7135 2.0196 2.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4450 -2.2066 -0.4077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7954 -0.9323 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9243 2.1367 1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6101 2.8234 -0.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4020 0.5225 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0692 2.0793 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0596 0.6037 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4946 0.3990 2.5251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4969 -1.3484 2.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0178 -0.4415 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9000 0.7926 2.0429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5269 2.1002 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7213 0.1194 -2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6357 -1.2422 -2.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3402 -1.5007 -2.4299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0904 -2.7841 0.1242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9725 -2.0826 -1.2173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8308 1.3713 0.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2866 0.5953 -0.6745 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8915 0.0262 0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3251 1.1002 -1.8435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7970 2.5846 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1664 2.4032 -1.5510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8093 -0.2579 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5633 0.9212 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1015 1.4653 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7425 -2.0385 1.7367 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5674 -2.8528 0.4020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2329 -2.0397 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1360 -1.3854 -2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8019 -2.9606 -1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5221 -2.2761 1.5347 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9680 -1.6830 2.1137 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0382 -3.1261 1.0946 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8633 0.6852 2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6932 1.9450 2.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1544 0.2776 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 2 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 18 1 0 0 0 0
4 5 1 0 0 0 0
4 13 1 0 0 0 0
4 32 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 20 1 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 33 1 0 0 0 0
7 14 1 0 0 0 0
7 19 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 22 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 14 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 23 1 0 0 0 0
12 26 1 0 0 0 0
13 16 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 21 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 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 24 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 24 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
22 27 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 28 1 0 0 0 0
23 31 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
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 28 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4S,4aS,6aS,6aS,6bR,8aR,12aS,14aS,14bS)-4,4a,6a,6b,8a,11,11,14a-octamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
4.2 InChl
InChI=1S/C30H50O/c1-20-21(31)9-10-22-27(20,5)12-11-23-28(22,6)16-18-30(8)24-19-25(2,3)13-14-26(24,4)15-17-29(23,30)7/h20,22-24H,9-19H2,1-8H3/t20-,22-,23+,24+,26-,27-,28+,29-,30+/m1/s1
4.3 InChlKey
OFMXGFHWLZPCFL-MANJQPDQSA-N
4.4 Canonical SMILES
C[C@@H]1C(=O)CC[C@@H]2[C@@]1(CC[C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@@H]4CC(CC5)(C)C)C)C)C)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
