3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96101 0 1 0 0 0 0 0999 V2000
-3.9175 -0.3902 -0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9426 3.6167 0.3961 O 0 0 0 0 0 0 0 0 0 0 0 0
9.5092 2.0886 1.0336 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6052 0.7535 1.7611 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.0183 1.2144 1.1053 O 0 0 0 0 0 0 0 0 0 0 0 0
-12.3809 0.8093 -1.6209 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7384 -1.5070 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2949 -0.4513 0.8157 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8402 -0.2331 0.4798 C 0 0 1 0 0 0 0 0 0 0 0 0
4.1377 -1.0263 -0.4566 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2893 -1.4980 -0.1923 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9755 -2.5254 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5387 -2.7978 -0.1999 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8503 -1.7304 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7696 0.1258 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 0.9173 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5545 0.7702 1.4111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1238 -2.2287 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2749 0.3887 0.2840 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0565 -2.2189 1.5970 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0970 -0.9099 0.2007 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5829 -0.4460 0.3788 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0501 -0.8738 2.2860 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8418 0.8237 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0273 0.9040 1.1686 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5701 -1.8356 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8983 -0.4834 -1.8981 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6360 1.4095 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3421 -2.1099 -1.5432 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2559 -2.9034 0.8027 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5979 -0.6286 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1471 1.6798 -0.9327 C 0 0 1 0 0 0 0 0 0 0 0 0
8.9286 0.3635 -1.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4259 2.5708 -2.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6272 2.4535 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8221 0.2406 0.6748 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1350 0.1984 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2031 0.7576 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5606 0.7719 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.6636 0.9882 0.8307 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7428 0.5689 -1.3632 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9489 1.0017 0.2887 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.0280 0.5822 -1.9052 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.1310 0.7986 -1.0792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8038 0.2612 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 -1.0461 -1.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9095 -2.1699 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5186 -3.4772 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1088 -3.5148 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5291 -3.2916 0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1393 1.5768 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5092 1.4542 1.5538 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4435 0.4869 2.4612 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1004 1.7616 1.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1614 -2.8111 0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 -2.9185 -1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5696 0.8552 1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 -2.3673 2.2172 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7811 -1.6702 2.2054 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4625 -3.2235 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9763 -1.4461 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6346 -0.4868 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6496 -0.2974 2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9812 -0.7084 2.6033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2469 -1.9304 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7662 0.8733 -1.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4175 1.7148 0.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5138 1.6969 1.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1777 -2.7484 -0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6485 -1.3739 -1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2858 0.4225 -1.9153 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 -0.2276 -2.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4303 -1.2243 -2.5506 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2916 1.0488 -1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0827 2.3412 -0.6396 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4086 -2.3624 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1903 -1.2854 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8099 -2.9826 -1.9353 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8721 -3.8617 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8945 -2.7681 1.8252 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3471 -2.9982 0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9815 -0.2658 1.0108 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1336 -1.5672 -0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7060 -0.1038 -2.0296 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0099 0.5526 -1.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1804 2.0493 -3.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4829 2.8586 -2.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8358 3.4944 -2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2390 4.1340 1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1774 -0.3116 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1060 1.2340 1.5508 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5260 1.1457 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9129 0.4168 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1558 0.4271 -2.9732 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7024 1.3348 2.0173 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.3127 0.6518 -2.5783 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 36 1 0 0 0 0
2 35 1 0 0 0 0
2 89 1 0 0 0 0
3 35 2 0 0 0 0
4 36 2 0 0 0 0
5 42 1 0 0 0 0
5 95 1 0 0 0 0
6 44 1 0 0 0 0
6 96 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 23 1 0 0 0 0
9 17 1 0 0 0 0
9 45 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 22 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 19 1 0 0 0 0
15 25 2 0 0 0 0
16 24 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 25 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 26 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 21 1 0 0 0 0
19 28 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 26 1 0 0 0 0
21 31 1 0 0 0 0
21 61 1 0 0 0 0
22 24 1 0 0 0 0
22 62 1 0 0 0 0
23 63 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 68 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 32 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 76 1 0 0 0 0
29 77 1 0 0 0 0
29 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
30 81 1 0 0 0 0
31 33 1 0 0 0 0
31 82 1 0 0 0 0
31 83 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
33 84 1 0 0 0 0
33 85 1 0 0 0 0
34 86 1 0 0 0 0
34 87 1 0 0 0 0
34 88 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 90 1 0 0 0 0
38 39 1 0 0 0 0
38 91 1 0 0 0 0
39 40 2 0 0 0 0
39 41 1 0 0 0 0
40 42 1 0 0 0 0
40 92 1 0 0 0 0
41 43 2 0 0 0 0
41 93 1 0 0 0 0
42 44 2 0 0 0 0
43 44 1 0 0 0 0
43 94 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S,4aS,6aR,6aS,6bR,8aR,10R,12aR,14bR)-10-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,6a,6b,9,9,12a-hexamethyl-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-2-carboxylic acid
4.2 InChl
InChI=1S/C38H52O6/c1-34(2)29-15-20-38(6)30(11-9-26-25-22-35(3,33(42)43)17-13-24(25)14-19-37(26,38)5)36(29,4)18-16-31(34)44-32(41)12-8-23-7-10-27(39)28(40)21-23/h7-10,12,21,24-25,29-31,39-40H,11,13-20,22H2,1-6H3,(H,42,43)/b12-8+/t24-,25-,29+,30-,31-,35+,36+,37-,38-/m1/s1
4.3 InChlKey
YXGXPJKLXCGTGN-FDOQKXFTSA-N
4.4 Canonical SMILES
C[C@@]1(CC[C@@H]2CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)O)C)C)[C@@H]2C1)C)C(=O)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
