3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
85 88 0 1 0 0 0 0 0999 V2000
4.6268 0.3633 0.3518 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 -1.8059 1.0436 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0192 0.5523 -1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5407 -3.9852 1.7388 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8812 -4.0030 -0.5069 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0790 1.2029 0.9211 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4822 1.4977 0.2060 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8543 0.4757 -0.0810 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0909 0.1098 -0.2652 C 0 0 1 0 0 0 0 0 0 0 0 0
2.2306 0.4823 0.5951 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.5896 0.1294 -0.7899 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8241 2.4100 1.2654 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2924 -0.8648 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0945 -0.6784 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4793 2.1661 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2558 1.8353 1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 0.9244 0.2328 C 0 0 1 0 0 0 0 0 0 0 0 0
3.3885 0.3350 -0.3874 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2584 0.4001 2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8970 2.2891 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 2.4735 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1014 -1.3438 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 0.6728 -2.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3516 -1.0075 -1.1179 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4093 1.5141 -1.3627 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9159 1.1277 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3933 -0.8104 0.0360 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8196 -1.3415 -1.2701 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9975 -2.0042 0.5198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8659 -0.4466 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8783 0.0359 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3052 2.2223 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5254 -3.4172 0.5079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3794 0.1521 1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7065 -1.6632 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9191 1.0874 -0.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1359 -0.4429 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3050 -0.3225 1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5378 2.9075 2.1980 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8231 3.1698 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9080 -1.3484 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2250 -1.5617 0.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 -1.6786 -1.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9710 -0.1726 -2.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5611 1.5896 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1155 3.1604 1.4717 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9914 2.5700 1.0114 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5057 1.6432 2.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5074 0.4052 1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6941 0.1285 2.7173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8017 -0.5383 2.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7806 0.9970 3.0066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5221 2.7526 1.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8717 3.0005 -0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 3.4132 -0.6716 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2197 2.7818 -1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6773 2.0579 -1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5258 -1.9227 -1.5662 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1191 -1.4068 -1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7220 0.4051 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6789 1.7577 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9996 0.2481 -2.9050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8962 -1.7906 -0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8454 -0.9741 -2.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5594 1.5310 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3027 1.4440 -1.9972 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5032 2.4939 -0.8915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9739 -2.4160 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2122 -0.8148 -2.1468 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9628 -2.1303 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5685 -1.5022 1.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8982 -0.7676 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6601 -0.3812 1.1509 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9006 0.4293 0.2204 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3449 2.3352 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6483 3.0223 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6286 -1.5012 1.8663 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7805 1.0142 1.5485 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4001 0.5330 1.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4082 -0.5728 2.0536 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7671 -1.3915 -0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6147 -2.4816 0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4361 -2.0371 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9662 0.7578 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8748 -4.9071 1.7128 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 27 1 0 0 0 0
2 27 1 0 0 0 0
2 77 1 0 0 0 0
3 30 1 0 0 0 0
3 84 1 0 0 0 0
4 33 1 0 0 0 0
4 85 1 0 0 0 0
5 33 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
10 16 1 0 0 0 0
10 18 1 0 0 0 0
10 38 1 0 0 0 0
11 17 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 41 1 0 0 0 0
13 42 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 20 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 20 1 0 0 0 0
17 26 1 0 0 0 0
17 49 1 0 0 0 0
18 24 1 0 0 0 0
18 25 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 29 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
23 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
24 28 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 31 1 0 0 0 0
26 32 2 0 0 0 0
27 28 1 0 0 0 0
27 30 1 0 0 0 0
28 68 1 0 0 0 0
28 69 1 0 0 0 0
29 33 1 0 0 0 0
29 70 1 0 0 0 0
29 71 1 0 0 0 0
30 34 1 0 0 0 0
30 35 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
31 74 1 0 0 0 0
32 75 1 0 0 0 0
32 76 1 0 0 0 0
34 78 1 0 0 0 0
34 79 1 0 0 0 0
34 80 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-3-[(2S)-5-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-7-prop-1-en-2-yl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
4.2 InChl
InChI=1S/C30H50O5/c1-19(2)20-11-16-28(7)23(26(20,5)14-13-24(31)32)10-9-21-22(12-15-27(21,28)6)29(8)17-18-30(34,35-29)25(3,4)33/h20-23,33-34H,1,9-18H2,2-8H3,(H,31,32)/t20-,21+,22-,23+,26-,27+,28+,29-,30?/m0/s1
4.3 InChlKey
UTPZDJKEZVYWGA-KWGMKSPHSA-N
4.4 Canonical SMILES
CC(=C)C1CCC2(C(C1(C)CCC(=O)O)CCC3C2(CCC3C4(CCC(O4)(C(C)(C)O)O)C)C)C
4.5 lsomeric SMILES
CC(=C)[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)O)CC[C@H]3[C@]2(CC[C@@H]3[C@@]4(CCC(O4)(C(C)(C)O)O)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
