3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
-3.2920 3.1845 -0.6100 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5595 -1.5166 1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8738 -0.3797 1.2035 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9834 2.2218 1.5776 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9035 0.2953 2.1410 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0961 0.8438 0.0792 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7712 -0.5795 0.0911 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3301 -0.6747 0.4217 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3526 0.7199 -0.6743 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0801 0.4131 -0.4194 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0231 1.8563 -0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -0.5010 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4804 1.8140 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6596 0.3649 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6556 -0.5502 -0.5347 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1784 2.0303 -0.4709 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8942 -1.5641 0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3872 0.7754 -0.1965 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8371 -2.0940 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6485 1.9425 -0.8988 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8825 1.3660 1.5325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5636 -1.4827 0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1809 -1.1088 -0.2954 C 0 0 2 0 0 0 0 0 0 0 0 0
3.6257 -0.5405 1.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1814 0.5244 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1493 -2.1056 -0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4526 -1.7786 -0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8660 0.7368 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9179 -1.8311 -0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6445 -0.5046 -0.2009 C 0 0 1 0 0 0 0 0 0 0 0 0
6.1942 0.9678 -1.6921 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2552 1.2312 0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3809 1.0404 1.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9603 -2.0904 -2.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6180 -3.0262 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7220 -0.9250 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8304 0.1733 -1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6424 2.8777 -0.5253 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0391 1.6646 -1.7218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0268 2.5631 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 2.1245 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6590 -0.6482 -1.6274 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7064 2.8631 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 2.3439 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9788 -1.4003 1.9683 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2263 -2.5911 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9456 -2.7436 0.8584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 -2.5982 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7081 1.8178 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7599 1.2520 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6631 2.4395 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 0.8579 2.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1421 -2.3232 0.9192 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0907 -1.2028 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5831 0.4871 2.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6239 -0.8982 2.1922 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9492 -1.1409 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 1.4198 -2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1309 0.3353 -2.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4677 -0.3192 -2.4615 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5588 -3.1230 -0.7780 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9362 -1.8958 -1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 -2.6951 -0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4457 -1.8172 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8892 0.7714 -1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4050 1.6323 -0.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6334 -0.5031 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8430 0.3968 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 2.0073 -1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2905 0.9593 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0244 2.2932 0.6355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8926 0.9390 1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3483 1.1447 0.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0793 3.4407 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9946 -2.1938 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4334 -3.0171 -2.3075 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5041 -1.2856 -2.6346 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6709 -3.0868 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5848 -2.9450 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1386 -3.9737 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9085 -2.4223 0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3894 0.4321 1.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9905 2.4106 2.5401 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 74 1 0 0 0 0
2 23 1 0 0 0 0
2 81 1 0 0 0 0
3 30 1 0 0 0 0
3 82 1 0 0 0 0
4 33 1 0 0 0 0
4 83 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 21 1 0 0 0 0
7 8 1 0 0 0 0
7 17 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 24 1 0 0 0 0
9 12 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
10 13 1 0 0 0 0
10 14 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 15 1 0 0 0 0
12 22 2 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 18 1 0 0 0 0
15 27 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 22 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
18 33 1 0 0 0 0
19 26 1 0 0 0 0
19 47 1 0 0 0 0
19 48 1 0 0 0 0
20 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 30 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
29 35 1 0 0 0 0
30 67 1 0 0 0 0
31 68 1 0 0 0 0
31 69 1 0 0 0 0
31 70 1 0 0 0 0
32 71 1 0 0 0 0
32 72 1 0 0 0 0
32 73 1 0 0 0 0
34 75 1 0 0 0 0
34 76 1 0 0 0 0
34 77 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
35 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S,4aR,5S,6aR,6aS,6bR,8aR,10S,12aR,14bR)-3,5,10-trihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O5/c1-25(2)14-18-17-8-9-20-27(5)12-11-21(31)26(3,4)19(27)10-13-28(20,6)29(17,7)15-23(33)30(18,24(34)35)16-22(25)32/h8,18-23,31-33H,9-16H2,1-7H3,(H,34,35)/t18-,19+,20-,21+,22+,23+,27+,28-,29-,30-/m1/s1
4.3 InChlKey
CFKXWTNHIJAFNL-WMOKMMCYSA-N
4.4 Canonical SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@@H]([C@@]5([C@@H]4CC([C@H](C5)O)(C)C)C(=O)O)O)C)C)(C)C)O
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
