3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 84 0 1 0 0 0 0 0999 V2000
-7.6792 1.3035 -0.6807 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 2.7034 -1.0377 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4684 2.5087 1.4283 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0719 1.1588 2.6010 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1625 0.1268 -0.4018 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6598 0.5458 -0.4051 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.6232 1.4319 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6861 -0.9414 0.6175 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4462 -1.7273 0.1181 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6620 -0.2526 0.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3975 0.2392 -1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6137 -0.7179 -0.4331 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3117 1.0667 -1.6755 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8352 -1.8404 1.0928 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 -0.1330 -1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0020 -1.0026 1.6074 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9076 0.6048 0.8412 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8685 -1.6226 -0.5667 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3629 -2.4328 1.2271 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 -2.5316 0.6810 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4899 1.9694 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8745 -2.8296 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9353 0.4694 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4730 1.2653 -0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2182 -0.9285 -0.7123 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5969 1.7195 1.8521 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0033 -0.2967 1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3458 -1.9775 -0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2001 -0.0019 -1.9314 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7446 -1.3659 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0493 -0.4761 0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3528 0.8355 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5201 1.6448 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5899 1.4849 1.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3645 2.3640 -0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6042 1.5272 1.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3666 -0.3944 1.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0368 -1.0359 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4750 1.2610 -2.1208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9162 -0.3882 -2.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6146 1.6362 -2.2978 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6492 0.2126 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4827 -2.4966 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2013 -2.4839 0.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 0.7721 -2.0278 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2611 -0.8336 -2.5754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7224 -1.6800 2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6528 -0.3162 2.3860 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7505 -2.2643 -1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3630 -1.8466 2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0314 -3.4216 1.4854 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0378 -3.5671 0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5017 -2.2242 1.4652 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0048 2.2546 -2.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1593 2.8884 -0.8491 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5279 -2.4458 -1.6867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4225 -3.6345 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0292 -3.3161 -1.3927 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3135 0.1294 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0652 1.0977 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 1.1529 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4076 -0.3159 0.1763 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2295 1.3160 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4983 2.3043 2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8552 2.4293 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9258 0.2656 1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2588 -1.1201 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6941 -0.7250 2.4085 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3334 -2.6278 0.0873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1789 -2.6308 -1.6616 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6622 0.9267 -1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1984 0.3231 -2.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7671 -0.4974 -2.8068 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4750 -2.1855 -0.9012 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8799 -0.8879 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9948 -0.9797 1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3912 1.0741 -1.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5252 2.0789 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7260 3.2210 -1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6348 2.9488 2.2892 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 2 0 0 0 0
2 33 1 0 0 0 0
2 79 1 0 0 0 0
3 34 1 0 0 0 0
3 80 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
8 37 1 0 0 0 0
9 12 1 0 0 0 0
9 19 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
11 15 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 15 1 0 0 0 0
12 18 1 0 0 0 0
12 23 1 0 0 0 0
13 21 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 16 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 24 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
18 20 1 0 0 0 0
18 25 1 0 0 0 0
18 49 1 0 0 0 0
19 20 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
21 24 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
22 58 1 0 0 0 0
23 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 66 1 0 0 0 0
27 67 1 0 0 0 0
27 68 1 0 0 0 0
28 30 1 0 0 0 0
28 69 1 0 0 0 0
28 70 1 0 0 0 0
29 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
30 31 1 0 0 0 0
30 74 1 0 0 0 0
30 75 1 0 0 0 0
31 32 2 0 0 0 0
31 76 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 77 1 0 0 0 0
33 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6R)-2-(hydroxymethyl)-6-[(1S,3R,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-6-oxo-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]hept-2-enoic acid
4.2 InChl
InChI=1S/C30H46O4/c1-19(7-6-8-20(17-31)25(33)34)21-11-13-28(5)23-10-9-22-26(2,3)24(32)12-14-29(22)18-30(23,29)16-15-27(21,28)4/h8,19,21-23,31H,6-7,9-18H2,1-5H3,(H,33,34)/b20-8+/t19-,21-,22+,23+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
VEPCBVRKVVOSDM-KCHVJCDVSA-N
4.4 Canonical SMILES
CC(CCC=C(CO)C(=O)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(=O)C5(C)C)C)C
4.5 lsomeric SMILES
C[C@H](CC/C=C(\CO)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)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
