3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.3403 3.1488 -1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9638 -1.1113 -0.6349 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6816 0.9668 0.4605 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4835 -0.3977 0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8493 0.7521 0.0956 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5837 -0.4213 0.8597 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0063 -0.1973 0.6893 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7460 1.0672 0.0984 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9502 -0.6754 0.0859 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7871 -1.4917 1.1241 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3412 2.0059 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6998 -1.7010 0.7871 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8853 0.5877 -0.1001 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7273 2.0220 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8079 2.2988 -0.1553 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9072 -1.4763 0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0471 1.7697 -0.6502 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7871 1.5336 1.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4175 -0.9091 -1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5587 0.7156 -1.1774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9211 -1.7203 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8429 -0.1510 2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7586 -1.9008 0.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9871 0.2013 -1.1556 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.5599 -0.4197 -0.9854 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7806 1.5534 1.1674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5785 1.0515 1.2043 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -2.2557 -0.3873 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7365 -1.0483 -0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2996 -2.4720 -1.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0445 -2.6383 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9755 1.3127 -1.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8377 0.4600 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9164 0.0011 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6312 -0.9467 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9053 -1.2698 2.1896 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2723 -2.4633 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2414 1.7143 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8156 2.9663 -0.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7770 -2.1500 -0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0869 -2.4637 1.4755 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2287 2.8369 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9215 2.3962 1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8092 2.9313 0.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4993 -1.4114 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3116 -2.3818 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8130 1.5854 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6313 2.6980 -0.6284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1844 2.4405 2.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 1.8113 2.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4739 0.8264 2.6703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0022 -0.3030 -1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7702 -1.9411 -1.2636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4085 -0.9383 -1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8925 0.4854 -2.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1396 1.5883 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9334 0.9092 2.6024 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0469 -0.5442 3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7483 -0.6457 2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1832 -1.7214 1.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1166 -2.7821 0.6671 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4875 -0.0869 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3484 -0.0947 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0770 -0.5967 -1.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3824 2.3856 0.7842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4663 0.7626 1.4844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2762 1.9037 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1971 0.2684 1.6514 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8739 1.3899 1.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2333 1.9105 1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4842 -2.6360 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5137 -3.0388 0.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7614 3.9269 -1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0781 -2.8587 -2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6718 -1.8284 -2.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -3.3306 -1.3435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5636 -2.1753 0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7974 -2.8465 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 -3.5975 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6109 1.5988 -0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4642 2.2049 -1.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6465 0.9721 -2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 73 1 0 0 0 0
2 29 2 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 18 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
4 19 1 0 0 0 0
5 6 1 0 0 0 0
5 14 1 0 0 0 0
5 33 1 0 0 0 0
6 9 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 8 1 0 0 0 0
7 16 1 0 0 0 0
7 34 1 0 0 0 0
8 15 1 0 0 0 0
8 20 1 0 0 0 0
8 26 1 0 0 0 0
9 13 1 0 0 0 0
9 23 1 0 0 0 0
9 35 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
10 37 1 0 0 0 0
11 15 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 17 1 0 0 0 0
13 24 1 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 42 1 0 0 0 0
14 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 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 52 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 25 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 25 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 28 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
24 29 1 0 0 0 0
24 32 1 0 0 0 0
24 62 1 0 0 0 0
25 63 1 0 0 0 0
25 64 1 0 0 0 0
26 65 1 0 0 0 0
26 66 1 0 0 0 0
26 67 1 0 0 0 0
27 68 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 29 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 80 1 0 0 0 0
32 81 1 0 0 0 0
32 82 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4R,4aS,6aS,6aS,6bR,8R,8aS,12aS,14aS,14bS)-8-hydroxy-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/C30H50O2/c1-19-20(31)9-10-21-26(19,4)12-11-22-27(21,5)15-16-29(7)23-17-25(2,3)13-14-28(23,6)24(32)18-30(22,29)8/h19,21-24,32H,9-18H2,1-8H3/t19-,21+,22-,23+,24+,26+,27-,28-,29-,30+/m0/s1
4.3 InChlKey
GGDFIZOYFMCDQU-UQZBYOGLSA-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(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C)O)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
