3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-3.2566 -2.8527 -0.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2341 -1.2860 -0.4689 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0056 1.6820 1.4766 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7684 1.5457 1.8919 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8559 0.9332 0.0802 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5350 -0.4825 0.1775 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0845 -0.5328 0.5626 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5916 0.7668 -0.6710 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8355 0.4631 -0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7854 1.9049 -0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4307 -0.3918 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2517 1.8844 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9440 -0.4379 -0.4295 C 0 0 2 0 0 0 0 0 0 0 0 0
5.4085 0.3828 -0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6436 -1.4440 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3779 2.1094 -0.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6324 0.9564 -0.3023 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6174 -1.9690 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8280 2.0289 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6397 1.5404 1.4994 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8181 -1.3505 0.6638 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8556 -1.6040 0.1266 C 0 0 1 0 0 0 0 0 0 0 0 0
5.8276 -1.1010 -0.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
3.3387 -0.2410 2.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 0.4270 -2.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1387 -2.0911 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0620 0.9430 -0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2783 -1.5642 -0.5217 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.9363 -0.1887 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9663 1.2158 -1.5852 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0657 0.9644 0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7199 1.4215 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0140 -1.6308 1.6618 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 -2.0015 -1.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5236 -0.8808 -0.8458 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5615 0.1375 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4113 2.9332 -0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 1.6612 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 2.5843 -0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3548 2.2807 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9023 -0.6497 -1.5074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7413 -1.2884 2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -2.4760 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8732 2.8548 -1.2251 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3669 2.5498 0.3994 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2756 -2.2956 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2002 -2.6828 0.9934 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2887 3.0167 -0.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8580 1.8326 -2.1437 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 1.0179 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5396 1.5249 2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3625 2.5985 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3775 -2.1852 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5890 -1.3830 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4622 0.8209 2.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5418 -0.6169 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2419 -0.7259 2.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0279 1.2591 -2.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2073 -0.4576 -2.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3644 0.2209 -2.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5215 -1.9905 1.3273 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4200 -3.1110 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9886 0.8287 -1.9817 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5766 1.9042 -0.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9111 -2.2978 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2302 -0.0451 0.6803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8852 -0.1756 -0.9147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8377 2.2916 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0408 1.0445 -1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4732 0.9455 -2.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9417 0.3262 1.7466 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1466 1.0904 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6653 1.9538 1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4486 -2.5860 1.9818 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0613 -1.5488 2.1885 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6631 -0.8433 2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6673 -1.3714 -2.6323 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9527 -3.0354 -2.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3155 -1.9605 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8312 -3.5730 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4541 -1.1932 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0839 1.9815 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 80 1 0 0 0 0
2 23 1 0 0 0 0
2 81 1 0 0 0 0
3 32 1 0 0 0 0
3 82 1 0 0 0 0
4 32 2 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 10 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 35 1 0 0 0 0
7 9 1 0 0 0 0
7 18 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 16 1 0 0 0 0
8 25 1 0 0 0 0
9 12 1 0 0 0 0
9 14 1 0 0 0 0
9 36 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 13 1 0 0 0 0
11 21 2 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 17 1 0 0 0 0
13 22 1 0 0 0 0
13 41 1 0 0 0 0
14 23 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 21 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 19 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 27 1 0 0 0 0
17 32 1 0 0 0 0
18 26 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
22 28 1 0 0 0 0
22 33 1 0 0 0 0
23 26 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 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
27 29 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 1 0 0 0 0
28 34 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
30 68 1 0 0 0 0
30 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
33 74 1 0 0 0 0
33 75 1 0 0 0 0
33 76 1 0 0 0 0
34 77 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
4.2 InChl
InChI=1S/C30H48O4/c1-18-10-15-30(24(32)33)17-16-27(5)19(23(30)29(18,7)34)8-9-21-26(4)13-12-22(31)25(2,3)20(26)11-14-28(21,27)6/h8,18,20-23,31,34H,9-17H2,1-7H3,(H,32,33)/t18-,20+,21-,22+,23+,26+,27-,28-,29-,30+/m1/s1
4.3 InChlKey
ZZTYPLSBNNGEIS-WSDDLPNQSA-N
4.4 Canonical SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@H]2[C@]1(C)O)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
