3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
104109 0 1 0 0 0 0 0999 V2000
-3.9448 0.3151 -0.3677 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3649 -2.2776 0.4806 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1257 1.6377 3.1570 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9291 2.5505 -1.2070 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3620 1.3811 -2.3785 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7701 -1.0400 0.1574 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5943 1.8284 -2.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8340 0.2333 -3.1571 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.2429 -1.0857 -1.0051 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.8608 -2.5773 2.1583 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9605 1.1293 0.3458 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5867 0.2866 -0.1193 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9762 -0.0326 -0.0651 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4049 0.4562 0.7258 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9729 1.0636 1.1880 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3712 1.9307 1.5382 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5199 1.3086 1.4189 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0980 2.3189 1.3734 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8784 -0.4534 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 -1.0766 -0.1524 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -0.7750 -1.3071 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3688 -0.7594 -0.6186 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4509 1.5644 1.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2809 0.4558 -0.3246 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3673 0.0914 0.9183 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1533 2.1394 -0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5264 -1.1822 0.8462 C 0 0 1 0 0 0 0 0 0 0 0 0
5.9134 1.1050 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9930 1.0683 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0031 -0.9865 -1.3058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3050 -0.4497 1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7767 -2.0336 0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7780 0.0753 -0.3651 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2707 -2.4008 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7529 1.4091 2.9550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0211 2.6402 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1259 -1.1825 0.4264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1173 1.4869 -1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5822 -3.5609 0.9979 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6054 -2.8755 -1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3694 0.2437 -0.3159 C 0 0 2 0 0 0 0 0 0 0 0 0
-5.9044 0.4856 -1.7272 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4176 0.2779 -1.7915 C 0 0 2 0 0 0 0 0 0 0 0 0
-7.1895 -1.1689 0.2568 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8239 -1.0391 -1.1300 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.4852 -2.5255 0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0409 -0.7577 0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6703 0.3921 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9586 2.8401 1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4295 1.3559 2.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2181 3.0262 0.5480 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3960 2.8585 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7289 -1.2893 -1.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6979 -1.9188 0.0675 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0370 -1.7552 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2879 -0.2301 -2.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5095 -1.0095 -1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3739 2.4037 0.3585 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2434 1.9890 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 -0.1169 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7414 1.7295 -1.6539 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6516 3.0568 -0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2125 2.4743 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1306 -1.4128 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0989 0.4092 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5500 1.9757 1.2248 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 0.6451 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0699 1.0411 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7310 2.1246 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3757 -1.6161 -2.1113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7226 -1.3596 1.8167 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2861 -0.7774 2.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8728 0.0684 2.8495 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1633 -2.8788 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5496 -1.9153 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1023 -0.0632 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3950 0.8974 0.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1855 2.2203 3.4216 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4824 0.4770 3.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7767 2.7326 -0.2389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1086 2.7449 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5798 3.5042 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1907 -1.4085 0.2855 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0007 -0.9729 1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8095 -3.0754 0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3669 -3.2840 2.0361 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6384 -3.8480 0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9819 -4.4462 0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0083 -3.7541 -1.6647 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6617 -3.1566 -1.4756 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4151 -2.1090 -2.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7299 1.0257 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2828 2.5960 3.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8376 3.2298 -1.9086 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4049 -0.1713 -2.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9420 1.1259 -1.3338 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5656 -0.3876 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5171 -1.8708 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6298 1.9340 -2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5560 -2.7009 1.0237 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0667 -3.3384 0.2865 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7954 0.0865 -3.1637 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4953 -2.0054 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2482 -1.8744 2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
1 41 1 0 0 0 0
2 27 1 0 0 0 0
2 85 1 0 0 0 0
3 35 1 0 0 0 0
3 93 1 0 0 0 0
4 38 1 0 0 0 0
4 94 1 0 0 0 0
5 38 2 0 0 0 0
6 41 1 0 0 0 0
6 44 1 0 0 0 0
7 42 1 0 0 0 0
7 99 1 0 0 0 0
8 43 1 0 0 0 0
8102 1 0 0 0 0
9 45 1 0 0 0 0
9103 1 0 0 0 0
10 46 1 0 0 0 0
10104 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 16 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
12 20 1 0 0 0 0
12 29 1 0 0 0 0
13 21 1 0 0 0 0
13 47 1 0 0 0 0
14 19 1 0 0 0 0
14 23 1 0 0 0 0
14 31 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
16 18 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 25 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 22 1 0 0 0 0
19 30 2 0 0 0 0
20 27 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 30 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 24 1 0 0 0 0
22 32 1 0 0 0 0
22 57 1 0 0 0 0
23 28 1 0 0 0 0
23 58 1 0 0 0 0
23 59 1 0 0 0 0
24 28 1 0 0 0 0
24 33 1 0 0 0 0
24 38 1 0 0 0 0
25 27 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
26 63 1 0 0 0 0
27 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
32 34 1 0 0 0 0
32 74 1 0 0 0 0
32 75 1 0 0 0 0
33 37 1 0 0 0 0
33 76 1 0 0 0 0
33 77 1 0 0 0 0
34 37 1 0 0 0 0
34 39 1 0 0 0 0
34 40 1 0 0 0 0
35 78 1 0 0 0 0
35 79 1 0 0 0 0
36 80 1 0 0 0 0
36 81 1 0 0 0 0
36 82 1 0 0 0 0
37 83 1 0 0 0 0
37 84 1 0 0 0 0
39 86 1 0 0 0 0
39 87 1 0 0 0 0
39 88 1 0 0 0 0
40 89 1 0 0 0 0
40 90 1 0 0 0 0
40 91 1 0 0 0 0
41 42 1 0 0 0 0
41 92 1 0 0 0 0
42 43 1 0 0 0 0
42 95 1 0 0 0 0
43 45 1 0 0 0 0
43 96 1 0 0 0 0
44 45 1 0 0 0 0
44 46 1 0 0 0 0
44 97 1 0 0 0 0
45 98 1 0 0 0 0
46100 1 0 0 0 0
46101 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C36H58O10/c1-31(2)11-13-36(30(43)44)14-12-34(5)19(20(36)15-31)7-8-24-32(3)16-21(39)28(33(4,18-38)23(32)9-10-35(24,34)6)46-29-27(42)26(41)25(40)22(17-37)45-29/h7,20-29,37-42H,8-18H2,1-6H3,(H,43,44)/t20-,21-,22+,23+,24+,25+,26-,27+,28-,29-,32-,33-,34+,35+,36-/m0/s1
4.3 InChlKey
ZOUJKJNUAOXJGL-WQMXAPTBSA-N
4.4 Canonical SMILES
CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)O)O)O)O)C)C)C2C1)C)C(=O)O)C
4.5 lsomeric SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)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
