3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 74 0 0 0 0 0 0 0999 V2000
-2.9921 -1.3677 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4875 -2.4702 2.6323 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 3.1397 -0.1044 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4731 -1.2142 1.0528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7872 -0.5343 1.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9875 3.4822 -1.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4460 1.5107 -0.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3436 1.6444 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8943 2.0167 -1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8189 1.9904 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5861 -1.4745 2.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 0.9366 0.9623 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6761 2.8942 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9488 -2.3359 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2004 -1.6217 -0.3600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0398 -2.6190 0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3150 -2.2072 1.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2098 1.9864 1.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0822 1.3609 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4363 1.2836 2.0329 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 1.0637 -1.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3941 0.8673 0.9141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3128 1.5102 -2.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7454 -1.0630 3.4714 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6738 -2.7324 -1.9725 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1477 -3.3005 0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3060 3.4881 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 -3.4108 -2.2657 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4192 -3.6947 -1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7157 -0.0465 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4648 0.1889 -1.3692 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8607 1.4978 -1.9987 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7798 -0.7693 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0369 3.6348 -0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8699 3.5614 0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1474 -0.6558 2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5592 -1.0357 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2743 3.1832 -2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8734 4.5730 -1.1266 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2229 1.8274 -1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4304 0.4144 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0255 1.7025 1.2915 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8682 3.0822 0.6118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0431 1.4826 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3518 3.2771 0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0481 0.2755 1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 1.9227 2.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1251 0.3935 2.5967 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2750 1.5379 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 -0.0120 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9213 1.2465 -2.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2336 0.3186 1.3592 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8376 1.7518 0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9425 2.1776 -3.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3945 1.3940 -2.7701 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8903 0.5154 -2.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8353 -0.5692 3.8305 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9310 -1.9426 4.0965 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5588 -0.3531 3.6367 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.3670 -2.5217 -2.7826 H 1 0 0 0 0 0 0 0 0 0 0 0
1.8749 -3.5320 0.8337 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7702 3.9211 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3496 3.7991 1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9343 3.9293 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7215 -3.7163 -3.2861 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3409 -4.2220 -1.4786 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4076 -1.0092 0.3389 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9178 2.3318 -1.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1145 1.7951 -2.7449 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8234 1.3948 -2.5093 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4049 -0.9598 -3.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5904 -1.7307 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8198 -0.3615 -2.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 34 1 0 0 0 0
3 35 1 0 0 0 0
4 5 1 0 0 0 0
4 11 2 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 36 1 0 0 0 0
5 37 1 0 0 0 0
6 13 1 0 0 0 0
6 38 1 0 0 0 0
6 39 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
7 40 1 0 0 0 0
7 41 1 0 0 0 0
8 12 2 0 0 0 0
8 21 1 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 19 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 17 1 0 0 0 0
11 24 1 0 0 0 0
12 44 1 0 0 0 0
13 45 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 25 2 0 0 0 0
16 17 1 0 0 0 0
16 26 2 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 27 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
21 51 1 0 0 0 0
22 30 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 28 1 0 0 0 0
25 60 1 0 0 0 0
26 29 1 0 0 0 0
26 61 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
28 29 2 0 0 0 0
28 65 1 0 0 0 0
29 66 1 0 0 0 0
30 31 2 0 0 0 0
30 67 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
32 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 71 1 0 0 0 0
33 72 1 0 0 0 0
33 73 1 0 0 0 0
M ISO 7 57 2 58 2 59 2 60 2 61 2 65 2 66 2
4. 国际命名与标识
4.1 IUPAC Name
5,6,7,8-tetradeuterio-2-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-3-(trideuteriomethyl)naphthalene-1,4-dione
4.2 InChl
InChI=1S/C31H40O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,12,14,16,18-20H,9-11,13,15,17,21H2,1-6H3/b23-14+,24-16+,25-20+/i6D3,7D,8D,18D,19D
4.3 InChlKey
DKHGMERMDICWDU-CKBRGKTGSA-N
4.4 Canonical SMILES
CC1=C(C(=O)C2=CC=CC=C2C1=O)CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])C(=O)C(=C(C2=O)C([2H])([2H])[2H])C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[2H])[2H]
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
