3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 84 0 1 0 0 0 0 0999 V2000
-6.7551 -3.0743 -1.1400 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9759 -4.2516 -0.3602 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0261 -3.4980 1.4304 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 -3.4087 -0.8362 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6650 2.0744 -0.1608 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6450 1.4086 -0.7171 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.8988 1.5464 -0.9637 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0098 -0.0387 -0.9986 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7325 2.2125 0.0384 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3170 3.5681 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5885 -0.0953 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6090 -0.7485 -1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1919 3.6656 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7344 -0.6170 0.2849 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2295 2.2616 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8760 1.8949 1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8722 1.5983 -2.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1651 2.1008 -0.4707 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7962 -0.4143 -2.2926 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3128 1.3951 0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7340 0.3372 0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4115 -1.9830 0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7042 0.6571 -0.4143 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0801 3.0239 0.3410 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0507 0.2687 2.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8467 -1.8409 -0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2323 0.5767 -0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9961 1.2423 2.8548 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4787 -0.7857 3.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5034 -3.1799 -0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7005 -0.8532 -0.4464 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4926 -1.4267 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0223 -0.7549 1.7112 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8273 -2.8614 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7205 1.8671 -1.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7472 1.8907 1.0884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4932 3.8902 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9044 4.2342 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4775 -0.6200 -0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5406 -0.3004 0.6428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3511 -0.8298 -2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6787 -1.7908 -0.8075 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 4.1642 0.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6886 4.2727 -0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9180 -0.7924 0.9906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0439 3.1322 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6519 2.6865 -1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8812 0.8553 1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1041 2.3894 1.9754 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8142 2.3517 1.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0404 1.2396 -2.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7492 1.0401 -2.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0297 2.6446 -2.5335 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2299 2.4504 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7784 0.0553 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2546 -0.0452 -3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8915 -1.4925 -2.4457 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0179 2.0646 0.5312 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9143 0.9244 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4173 -2.5454 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8303 -2.6163 -0.6135 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3122 0.0893 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3640 0.1666 0.5068 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0683 3.1266 -0.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 4.0455 0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2011 2.6673 1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4744 -1.3540 0.3500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 -1.3026 -1.3440 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5910 1.0372 -1.4039 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6815 1.1260 0.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9878 1.1922 2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1351 1.0154 3.9179 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6090 2.2650 2.7984 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1042 -0.3143 4.0338 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2682 -1.4882 3.4058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6442 -1.3697 2.7332 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 -1.4467 -1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1730 -3.9523 -1.2699 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0786 0.3320 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0436 -1.0928 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3969 -1.0001 2.5755 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2500 -4.4446 1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 78 1 0 0 0 0
2 30 2 0 0 0 0
3 34 1 0 0 0 0
3 82 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 10 1 0 0 0 0
5 16 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 14 1 0 0 0 0
8 19 1 0 0 0 0
9 13 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 13 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 12 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 21 1 0 0 0 0
14 22 1 0 0 0 0
14 45 1 0 0 0 0
15 20 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 23 1 0 0 0 0
18 24 1 0 0 0 0
18 54 1 0 0 0 0
19 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 21 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
21 25 2 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 27 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 28 1 0 0 0 0
25 29 1 0 0 0 0
26 30 1 0 0 0 0
26 67 1 0 0 0 0
26 68 1 0 0 0 0
27 31 1 0 0 0 0
27 69 1 0 0 0 0
27 70 1 0 0 0 0
28 71 1 0 0 0 0
28 72 1 0 0 0 0
28 73 1 0 0 0 0
29 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
31 32 2 0 0 0 0
31 77 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
33 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E,6S)-6-[(3R,3aR,5aS,6S,9aR,9bS)-6-(2-carboxyethyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
4.2 InChl
InChI=1S/C30H48O4/c1-19(2)22-11-13-25-28(5,24(22)12-14-26(31)32)17-18-29(6)23(15-16-30(25,29)7)20(3)9-8-10-21(4)27(33)34/h10,20,23-25H,8-9,11-18H2,1-7H3,(H,31,32)(H,33,34)/b21-10+/t20-,23+,24+,25+,28-,29+,30-/m0/s1
4.3 InChlKey
YBIIHHTTWQAQQS-VINKKHFHSA-N
4.4 Canonical SMILES
C[C@@H](CC/C=C(\C)/C(=O)O)[C@H]1CC[C@@]2([C@@]1(CC[C@@]3([C@H]2CCC(=C(C)C)[C@H]3CCC(=O)O)C)C)C
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
