3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
-6.8050 0.1710 -1.0900 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.1556 -1.9914 -1.3527 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1526 -1.8183 0.5534 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2646 0.5041 -1.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3370 -1.9450 -0.4303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 -0.6508 -0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3690 -0.5183 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8871 0.5599 -0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2682 -3.0691 0.3351 C 1 0 0 0 0 0 0 0 0 0 0 0
3.6731 -1.8402 2.0078 C 1 0 0 0 0 0 0 0 0 0 0 0
5.0730 1.8029 -0.8684 C 1 0 0 0 0 0 0 0 0 0 0 0
4.0655 0.3226 -2.6221 C 1 0 0 0 0 0 0 0 0 0 0 0
1.0996 -0.3696 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0851 1.7107 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3376 0.7850 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8275 1.8234 -0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9659 0.8680 1.4117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0408 3.0749 -0.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2555 0.4220 0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0521 1.3814 2.6680 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4184 -0.9077 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2911 1.3365 0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -1.3229 -0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4896 0.9214 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6525 -0.4083 -0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9032 -0.8423 -0.9755 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9769 -2.2363 -1.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0103 -2.7507 -0.1098 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0000 -0.8155 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5256 -0.3848 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8665 -3.9864 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7849 -3.0454 -0.6489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4788 -3.1628 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2970 -2.7224 2.1912 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8488 -1.8700 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2698 -0.9522 2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0920 1.7053 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1483 2.0366 0.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6272 2.6707 -1.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0269 0.2099 -3.1359 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5588 1.1868 -3.0679 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4556 -0.5573 -2.8540 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 -1.1694 1.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4477 2.5323 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8801 2.8582 -0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2049 3.5577 0.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6020 3.8081 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1685 1.7301 3.1954 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9962 1.4582 3.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6273 -1.6384 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1811 2.3788 0.8852 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7246 -2.3637 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 1.6664 -0.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6447 -0.1319 -1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 54 1 0 0 0 0
2 26 2 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 29 1 0 0 0 0
6 30 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 14 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 44 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 2 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
21 23 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 26 1 0 0 0 0
M ISO 4 9 13 10 13 11 13 12 13
4. 国际命名与标识
4.1 IUPAC Name
4-[1-[3-methyl-5,5,8,8-tetra((113C)methyl)-6,7-dihydronaphthalen-2-yl]ethenyl]benzoic acid
4.2 InChl
InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)/i3+1,4+1,5+1,6+1
4.3 InChlKey
NAVMQTYZDKMPEU-PQVJJBODSA-N
4.4 Canonical SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2(C)C)(C)C
4.5 lsomeric SMILES
CC1=CC2=C(C=C1C(=C)C3=CC=C(C=C3)C(=O)O)C(CCC2([13CH3])[13CH3])([13CH3])[13CH3]
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
