3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
86 87 0 1 0 0 0 0 0999 V2000
2.1469 3.5956 1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9225 3.4183 -1.2336 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9863 2.4202 -2.6723 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9444 0.1651 -2.9405 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8443 -0.7977 -0.9045 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7543 -1.4376 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6696 -0.1843 -0.1195 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.1240 -1.6560 0.0298 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2397 -0.8669 -0.1737 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3170 -1.3511 -0.4999 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6863 -1.7644 0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2420 0.3584 1.2331 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5989 -2.2900 0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4976 0.6872 -1.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1733 -2.8441 0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5056 -2.8972 1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8179 -0.1980 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8901 -1.5223 -2.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0496 -2.5432 0.8575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3098 -0.5837 1.8226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6006 0.7781 -0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3866 -0.3089 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0167 -2.0437 1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 0.6617 2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5000 1.4791 0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4148 1.1783 -1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8746 -4.0315 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4730 -3.9702 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6432 1.1613 -0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6124 2.0404 2.2424 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1371 -1.0811 -1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1553 2.9291 -0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8236 -0.2486 3.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5102 1.1786 -2.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8339 4.9901 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8657 5.5792 2.3739 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7576 -0.8770 0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1191 -2.0931 -0.9802 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 -0.3171 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2101 -2.0476 -1.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2010 -0.4006 -0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5166 -1.1141 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5116 -2.7630 0.9546 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7474 1.3170 1.0837 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7451 -2.9806 -0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5368 -2.2799 0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5321 0.7956 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1804 1.1183 -1.9137 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4337 -2.3443 2.1126 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7850 -3.9247 1.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4310 -0.5630 -2.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6089 -0.9049 -0.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1646 -2.5767 -2.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9157 -1.4840 -2.7708 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5988 -1.0518 -2.9608 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2687 -0.3878 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4971 -0.3707 2.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9683 1.8102 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3379 0.5369 -1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7228 0.8662 -0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6663 -2.7238 2.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7286 1.1225 0.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4558 1.4980 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6808 1.9007 -1.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8946 1.5625 -0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8522 -4.3143 -0.3410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6978 -4.5857 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9488 -4.3706 1.1889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -4.9272 0.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5511 -4.0183 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6378 1.4167 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6572 1.4483 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 1.7970 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 2.2675 3.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 2.7966 2.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8802 2.1873 1.4503 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9593 -0.6458 -2.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9744 -2.1374 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0662 0.0093 3.9225 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 -1.2541 3.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7056 2.4024 -3.3391 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5716 5.4961 0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8351 5.1166 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1453 5.0705 3.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8532 5.4436 2.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6300 6.6468 2.3531 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
2 32 2 0 0 0 0
3 34 1 0 0 0 0
3 81 1 0 0 0 0
4 34 2 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
5 18 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
8 38 1 0 0 0 0
9 13 1 0 0 0 0
9 22 1 0 0 0 0
9 39 1 0 0 0 0
10 11 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 42 1 0 0 0 0
11 43 1 0 0 0 0
12 20 1 0 0 0 0
12 24 1 0 0 0 0
12 44 1 0 0 0 0
13 16 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 25 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 16 1 0 0 0 0
15 28 2 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 26 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
19 23 2 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
21 60 1 0 0 0 0
22 29 1 0 0 0 0
22 31 2 0 0 0 0
23 61 1 0 0 0 0
24 30 1 0 0 0 0
24 33 2 0 0 0 0
25 32 1 0 0 0 0
25 62 1 0 0 0 0
25 63 1 0 0 0 0
26 34 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 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 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
33 79 1 0 0 0 0
33 80 1 0 0 0 0
35 36 1 0 0 0 0
35 82 1 0 0 0 0
35 83 1 0 0 0 0
36 84 1 0 0 0 0
36 85 1 0 0 0 0
36 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S,2S,6S)-2-[2-[(1S,2S,3S)-2-(3-ethoxy-3-oxopropyl)-2-methyl-6-methylidene-3-prop-1-en-2-ylcyclohexyl]ethyl]-1,3-dimethyl-6-prop-1-en-2-ylcyclohex-3-en-1-yl]propanoic acid
4.2 InChl
InChI=1S/C32H50O4/c1-10-36-30(35)18-20-32(9)26(22(4)5)14-12-24(7)28(32)16-15-27-23(6)11-13-25(21(2)3)31(27,8)19-17-29(33)34/h11,25-28H,2,4,7,10,12-20H2,1,3,5-6,8-9H3,(H,33,34)/t25-,26-,27-,28-,31-,32-/m0/s1
4.3 InChlKey
ZLSDLEGKMGQSFU-BFIHGEENSA-N
4.4 Canonical SMILES
CCOC(=O)CC[C@]1([C@@H](CCC(=C)[C@@H]1CC[C@H]2C(=CC[C@H]([C@]2(C)CCC(=O)O)C(=C)C)C)C(=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
