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
-1.4772 3.1720 0.0893 O 0 0 0 0 0 0 0 0 0 0 0 0
6.8931 -0.1365 1.3732 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0894 -1.3276 0.5930 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5533 0.9331 -0.3600 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3680 -0.3593 0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0150 0.7346 -0.0912 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6483 -0.6049 -0.6696 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9063 -0.1884 -0.3069 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5488 1.1746 0.1710 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0572 -0.7931 0.0481 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7574 -1.6023 -0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 -1.8061 -0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1191 2.1548 0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0625 0.4200 -0.0694 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9682 1.9285 -0.4009 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5647 2.0811 0.9458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3219 1.7275 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7530 -1.4237 0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7315 1.2528 -1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 -0.6543 1.6242 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7668 0.8941 1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8066 -0.6283 -2.2126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2844 -1.3269 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7706 -2.1347 -0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2177 0.1738 0.9712 C 0 0 2 0 0 0 0 0 0 0 0 0
5.8401 0.0305 0.4236 C 0 0 2 0 0 0 0 0 0 0 0 0
4.0786 2.0145 -1.0267 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6833 0.5886 -1.4779 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9463 -2.3721 0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8734 -1.1821 0.7090 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6021 -1.4756 -1.5981 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -2.5382 0.6189 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2811 1.2736 1.0593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0733 0.6456 1.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9396 -0.1980 -1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8020 -0.8501 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -2.5165 -0.2928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9241 -1.5551 -1.6962 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0543 -2.7040 -0.8482 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8446 -2.0511 0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0280 3.0640 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 2.3315 1.3217 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1066 2.0585 -1.4760 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 3.1061 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5371 1.7904 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9559 2.5976 0.0782 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1583 1.7670 1.3816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3886 -2.3141 -0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5860 -1.6203 1.1905 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0988 2.0913 -2.1799 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7467 1.5365 -2.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 0.4119 -2.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9676 -0.1029 2.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4495 -1.7125 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2633 -0.4461 2.0341 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2202 1.8407 1.4203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4425 0.4133 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9312 0.3613 -2.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6566 -1.2372 -2.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9472 -1.0784 -2.7174 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1278 -2.1682 -1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0858 -2.9792 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7736 0.0957 1.9741 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2848 0.5898 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5445 1.3970 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2962 2.6081 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8301 2.7415 -0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2371 -0.2974 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3839 1.4302 -1.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9434 0.8129 -2.2446 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5050 -3.2578 0.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5985 -2.5480 1.7127 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0896 3.8698 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2412 -2.4350 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1383 -0.6889 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6830 -1.4339 -1.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7565 -2.5010 1.7004 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5125 -3.4830 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0121 -2.5710 0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8649 1.3607 0.1379 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8408 2.2478 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9929 1.0471 1.8621 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2287 0.7467 1.6030 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 26 1 0 0 0 0
2 83 1 0 0 0 0
3 30 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 19 1 0 0 0 0
5 8 1 0 0 0 0
5 11 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 34 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 35 1 0 0 0 0
9 16 1 0 0 0 0
9 21 1 0 0 0 0
9 27 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
10 36 1 0 0 0 0
11 12 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 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 17 1 0 0 0 0
14 25 1 0 0 0 0
14 28 1 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 23 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 26 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 31 1 0 0 0 0
23 32 1 0 0 0 0
24 29 1 0 0 0 0
24 61 1 0 0 0 0
24 62 1 0 0 0 0
25 30 1 0 0 0 0
25 33 1 0 0 0 0
25 63 1 0 0 0 0
26 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 30 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
31 74 1 0 0 0 0
31 75 1 0 0 0 0
31 76 1 0 0 0 0
32 77 1 0 0 0 0
32 78 1 0 0 0 0
32 79 1 0 0 0 0
33 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
(4R,4aS,6R,6aS,6aS,6bR,8aS,10R,12aR,14aS,14bS)-6,10-dihydroxy-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/C30H50O3/c1-18-19(31)9-10-21-27(5)12-14-29(7)22-16-25(2,3)23(33)17-26(22,4)11-13-30(29,8)24(27)20(32)15-28(18,21)6/h18,20-24,32-33H,9-17H2,1-8H3/t18-,20+,21-,22+,23+,24-,26-,27-,28+,29-,30+/m0/s1
4.3 InChlKey
RLQVJLMVGSVKKP-PKYNAJSESA-N
4.4 Canonical SMILES
C[C@H]1C(=O)CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5([C@H]4CC([C@@H](C5)O)(C)C)C)C)C)C)O)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
