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
-6.7299 1.0072 0.3264 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3716 2.5537 -0.0916 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7457 -0.0077 -1.8575 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0098 -2.8685 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7965 -2.0824 1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2726 -0.9307 -0.1974 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5972 -0.0775 0.9374 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0259 0.1069 0.7196 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1954 -0.3131 -0.5816 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2647 -0.3387 -0.4568 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1179 -1.2050 -1.4697 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8436 -0.3981 -0.4658 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5888 -1.5118 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9148 0.2125 0.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 1.2655 1.5357 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2315 0.3448 2.0206 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0710 -1.3924 -1.2865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4360 0.4304 0.6630 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2146 -0.6473 -0.1414 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0849 -2.2898 0.5415 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4353 0.5059 0.6629 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5463 1.6905 1.0333 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9342 -1.1979 1.9536 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5373 -0.9953 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2448 0.4869 1.8131 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0667 0.8843 -1.5672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 1.9130 0.3224 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.3406 0.0622 -1.8651 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3995 -1.8303 -0.2776 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6733 -0.1951 -0.3486 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8186 1.1172 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6646 2.0632 -0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2976 -1.9223 0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5490 2.5732 1.5053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3810 2.9865 -1.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9689 1.0563 0.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0116 0.5514 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6856 -2.0323 -2.0452 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1091 -0.3366 -2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6855 -2.4502 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0747 -1.6780 -2.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4637 2.0898 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2028 1.1737 2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3703 -0.4744 2.7317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5923 1.2548 2.5128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6469 -1.6333 -2.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0729 -2.3302 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 0.2992 1.7096 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6735 -2.2395 1.3284 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2148 -3.0840 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9959 -2.6534 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5907 -0.0943 1.5654 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0404 2.2991 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8525 -2.1995 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9561 -1.1180 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3049 -1.1564 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0555 -1.8214 -1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5933 -0.1591 -2.1825 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7954 0.8430 2.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 0.5695 -2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4138 1.6772 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0279 1.3586 -1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8955 2.4924 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0402 1.0904 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 -0.5843 -2.6648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4911 -1.8320 -0.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0060 -2.3068 0.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 -2.4793 -1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2654 -0.9588 -0.8698 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1560 -0.0796 0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9288 0.8844 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7487 1.6078 -0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0636 1.5053 1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4838 2.0567 1.7485 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9173 2.5662 2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7915 3.6187 1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8845 3.3393 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0551 0.2808 -2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5456 3.6690 -1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9814 3.0816 -2.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0749 -3.7017 0.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
1 73 1 0 0 0 0
2 22 1 0 0 0 0
2 77 1 0 0 0 0
3 28 1 0 0 0 0
3 78 1 0 0 0 0
4 33 1 0 0 0 0
4 81 1 0 0 0 0
5 33 2 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 16 1 0 0 0 0
8 36 1 0 0 0 0
9 14 1 0 0 0 0
9 17 1 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
10 13 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 21 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 18 1 0 0 0 0
14 25 2 0 0 0 0
15 22 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 25 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 24 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 1 0 0 0 0
18 27 1 0 0 0 0
18 48 1 0 0 0 0
19 24 1 0 0 0 0
19 30 1 0 0 0 0
19 33 1 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
21 22 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
26 62 1 0 0 0 0
27 32 1 0 0 0 0
27 34 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
30 31 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 32 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
32 35 2 0 0 0 0
34 74 1 0 0 0 0
34 75 1 0 0 0 0
34 76 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
(1R,4aS,6aS,6bR,9R,10S,11R,12aR)-10,11-dihydroxy-9-(hydroxymethyl)-1,6a,6b,9,12a-pentamethyl-2-methylidene-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H46O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,18,20-24,31-33H,1,8-16H2,2-6H3,(H,34,35)/t18-,20+,21?,22?,23?,24+,26-,27-,28+,29+,30-/m0/s1
4.3 InChlKey
FFMVHFPLIIYYNC-ZFHJHZFXSA-N
4.4 Canonical SMILES
CC1C2C3=CCC4C(C3(CCC2(CCC1=C)C(=O)O)C)(CCC5C4(CC(C(C5(C)CO)O)O)C)C
4.5 lsomeric SMILES
C[C@@H]1C2C3=CCC4[C@]([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)(CCC5[C@@]4(C[C@H]([C@H]([C@@]5(C)CO)O)O)C)C
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
