3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 79 0 1 0 0 0 0 0999 V2000
-2.7538 -1.5337 -0.5730 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5801 -2.3497 -1.7438 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 -1.7533 0.7599 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.0252 -0.4824 1.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 -3.0037 1.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2340 0.7820 0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1566 3.3614 0.8098 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.0366 2.0425 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -2.9103 1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0907 3.4572 -0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7653 -1.9740 0.6103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6497 3.3713 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5884 -2.4327 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4057 3.4877 -0.8962 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8826 3.3429 -0.4607 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.4232 -1.7762 -0.7908 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2415 1.8767 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5791 3.4742 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7639 -2.6151 -0.1990 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6881 1.6241 0.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9173 -1.3416 -2.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7791 3.9157 -1.5661 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0536 0.1580 0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -2.1720 -1.4219 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4267 -1.5386 -2.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5257 -0.1080 0.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6933 -3.2939 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7985 -0.6675 -3.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8206 -1.5963 1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8853 0.6552 2.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9977 -0.4428 1.9694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6734 -0.4790 2.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9019 -3.8862 0.8061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0224 -3.1663 2.4136 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5179 0.7982 -0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2387 0.7821 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 4.1909 1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7899 2.0473 2.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0711 2.0011 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7257 -3.9083 1.6801 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7834 -2.2317 2.2375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2576 2.6941 -1.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2165 4.4214 -0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4988 2.4131 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4789 4.1580 0.9571 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9638 -2.8727 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2560 -2.0961 1.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2508 -1.1526 0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2677 4.4713 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1882 2.7477 -1.6778 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0379 3.9480 0.4416 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5773 1.5058 0.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0390 1.2593 -1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3295 3.3242 1.0322 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7354 4.4742 -0.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7652 2.7565 -0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3771 1.9992 -0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8635 2.2175 1.2089 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7320 3.3021 -2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8228 3.9754 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4733 4.9339 -1.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4007 -0.2337 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 -0.4168 -0.3358 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1626 0.2618 0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8208 -1.1974 -3.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5006 -4.3715 0.7713 H 1 0 0 0 0 0 0 0 0 0 0 0
1.5723 -2.8936 1.7716 H 1 0 0 0 0 0 0 0 0 0 0 0
2.7483 -3.1475 0.5069 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6289 -1.3238 -3.3018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1989 0.2648 -2.6094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2572 -0.4146 -3.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2241 -2.0184 1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8785 -1.7602 1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5858 -2.1537 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2031 0.4070 3.0333 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8586 1.7377 2.0569 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9024 0.4077 2.5367 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7469 -1.9710 -2.6238 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 16 1 0 0 0 0
2 24 1 0 0 0 0
2 78 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 31 1 0 0 0 0
4 32 1 0 0 0 0
5 9 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 13 1 0 0 0 0
9 40 1 0 0 0 0
9 41 1 0 0 0 0
10 12 1 0 0 0 0
10 42 1 0 0 0 0
10 43 1 0 0 0 0
11 46 1 0 0 0 0
11 47 1 0 0 0 0
11 48 1 0 0 0 0
12 14 1 0 0 0 0
12 44 1 0 0 0 0
12 45 1 0 0 0 0
13 16 2 0 0 0 0
13 19 1 0 0 0 0
14 15 1 0 0 0 0
14 49 1 0 0 0 0
14 50 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
15 51 1 0 0 0 0
16 21 1 0 0 0 0
17 20 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 54 1 0 0 0 0
18 55 1 0 0 0 0
18 56 1 0 0 0 0
19 24 2 0 0 0 0
19 27 1 0 0 0 0
20 23 1 0 0 0 0
20 57 1 0 0 0 0
20 58 1 0 0 0 0
21 25 2 0 0 0 0
21 28 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 26 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 25 1 0 0 0 0
25 65 1 0 0 0 0
26 29 1 0 0 0 0
26 30 1 0 0 0 0
26 64 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
28 71 1 0 0 0 0
29 72 1 0 0 0 0
29 73 1 0 0 0 0
29 74 1 0 0 0 0
30 75 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
M ISO 3 66 2 67 2 68 2
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,8-dimethyl-5-(trideuteriomethyl)-2-[(4R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol
4.2 InChl
InChI=1S/C28H48O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-24(6)26(29)19-23(5)27(25)30-28/h19-22,29H,8-18H2,1-7H3/t21-,22-,28-/m1/s1/i6D3
4.3 InChlKey
WGVKWNUPNGFDFJ-SUWCBTSWSA-N
4.4 Canonical SMILES
CC1=CC(=C(C2=C1OC(CC2)(C)CCCC(C)CCCC(C)CCCC(C)C)C)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=C(C=C(C2=C1CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)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
