3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 67 0 1 0 0 0 0 0999 V2000
1.3775 1.4580 1.8600 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4233 0.8633 2.2256 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1653 -4.2271 -0.4799 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.2958 -2.8619 -0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7121 2.4658 -1.6042 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3674 2.1521 -0.5364 C 0 0 1 0 0 0 0 0 0 0 0 0
2.0210 2.9188 -0.9447 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9629 1.3108 -2.5734 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 0.7915 0.1487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8068 4.1644 -0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4279 3.2263 0.5239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5367 4.1395 0.7307 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9572 1.7256 -3.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3485 0.8425 -3.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1182 0.7229 0.9101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4102 0.5373 1.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4066 5.2028 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0850 -0.3131 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5845 -0.1192 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2752 -0.4580 1.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6911 -0.3814 1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2952 -1.4443 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8968 -1.0326 0.5602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2956 -1.8138 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1226 -1.0473 -0.8162 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2599 -2.0096 -0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8130 -1.6332 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2601 -2.7488 1.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2647 -1.6622 -1.3291 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2244 -2.9445 -1.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9551 -2.2481 0.9109 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2246 -3.3141 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1809 -2.2626 -0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3378 3.3199 -2.1907 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3434 2.1792 -1.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5370 2.1415 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7451 3.2237 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4111 0.4551 -2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2017 -0.0248 -0.5787 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7833 5.0523 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6714 4.2769 0.5850 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3311 3.2750 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6765 2.6762 -4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9999 0.9706 -4.4483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9756 1.8132 -3.2649 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8531 1.6672 -3.7152 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0534 0.4152 -2.4852 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1557 0.0626 -3.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2140 5.1117 2.5151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5434 5.1368 2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4618 6.1961 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7588 -0.9559 -0.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4757 -0.3786 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5494 0.1809 1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7395 -0.1229 2.1572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3377 -1.3845 2.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 -0.5752 -1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -1.7364 -1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6526 -1.6322 2.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0338 -3.0288 1.8709 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4381 -1.6667 -2.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1948 -3.3784 -2.0089 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6612 -2.7124 1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7777 -4.3639 0.2633 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8168 -3.2239 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 16 2 0 0 0 0
3 32 1 0 0 0 0
3 64 1 0 0 0 0
4 33 1 0 0 0 0
4 65 1 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 34 1 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 35 1 0 0 0 0
7 10 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 38 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 39 1 0 0 0 0
10 12 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 12 2 0 0 0 0
11 42 1 0 0 0 0
12 17 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
14 48 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
18 20 2 0 0 0 0
18 52 1 0 0 0 0
19 21 2 0 0 0 0
19 53 1 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
21 23 1 0 0 0 0
21 55 1 0 0 0 0
22 24 2 0 0 0 0
22 26 1 0 0 0 0
23 25 2 0 0 0 0
23 27 1 0 0 0 0
24 28 1 0 0 0 0
24 56 1 0 0 0 0
25 29 1 0 0 0 0
25 57 1 0 0 0 0
26 30 2 0 0 0 0
26 58 1 0 0 0 0
27 31 2 0 0 0 0
27 59 1 0 0 0 0
28 32 2 0 0 0 0
28 60 1 0 0 0 0
29 33 2 0 0 0 0
29 61 1 0 0 0 0
30 32 1 0 0 0 0
30 62 1 0 0 0 0
31 33 1 0 0 0 0
31 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1E,6E)-1,7-bis(4-hydroxyphenyl)-4-[(1R,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]hepta-1,6-diene-3,5-dione
4.2 InChl
InChI=1S/C29H32O4/c1-19(2)25-15-4-20(3)18-26(25)29(27(32)16-9-21-5-11-23(30)12-6-21)28(33)17-10-22-7-13-24(31)14-8-22/h5-14,16-19,25-26,29-31H,4,15H2,1-3H3/b16-9+,17-10+/t25-,26-/m0/s1
4.3 InChlKey
XPEWDUSWUQJRDO-QAFNQESISA-N
4.4 Canonical SMILES
CC1=CC(C(CC1)C(C)C)C(C(=O)C=CC2=CC=C(C=C2)O)C(=O)C=CC3=CC=C(C=C3)O
4.5 lsomeric SMILES
CC1=C[C@@H]([C@@H](CC1)C(C)C)C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=O)/C=C/C3=CC=C(C=C3)O
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
