3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 73 0 1 0 0 0 0 0999 V2000
-1.6409 -2.3018 0.9160 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3965 1.3313 -2.1988 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3814 -2.8336 0.4636 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3994 -3.1377 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7405 -1.8620 0.8597 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7431 -1.8976 -1.8562 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9110 -1.1844 -1.2422 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1811 -4.1486 1.2313 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2805 -1.4176 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1165 -2.4032 0.4646 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3742 -0.7457 0.6413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6286 -0.2459 -1.9963 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0887 0.1774 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2028 -1.4302 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7140 0.4300 -1.4383 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7774 -1.0103 2.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3876 -1.2425 0.2158 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2565 0.9022 0.4689 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4563 -0.2712 0.6711 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7480 -2.0683 -0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4005 1.0906 -0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1581 1.8705 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2199 2.3214 -0.5550 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0099 3.1280 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7002 2.4029 -0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3480 2.0606 -2.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4858 3.2065 -0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1374 3.1115 1.1684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3336 3.9800 1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7583 2.1878 2.2912 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 -3.8796 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5234 -3.5974 -1.4091 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5783 -0.8782 0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 -1.6782 1.9426 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9799 -2.1983 -2.8836 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1135 -1.2152 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 -4.7284 0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0698 -4.7841 1.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0619 -3.9658 2.3055 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1444 -2.5867 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3325 -3.3390 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3351 -0.0493 -3.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0158 -0.8388 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6875 -1.6185 2.0827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0117 -1.5371 2.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9561 -0.0743 2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9579 0.1993 0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8331 1.4583 -0.2768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9180 1.6214 1.2211 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4475 -0.7173 0.5217 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3679 -0.1197 1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 -2.9611 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7798 -2.4279 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6741 -1.4575 -1.8991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5350 0.9364 -1.1058 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2612 1.6855 0.2985 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9919 1.3735 -3.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0301 2.0983 1.3573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0384 4.0999 -0.6534 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0575 3.3463 0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 1.4078 -0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 2.2341 -1.5394 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9049 1.0929 -2.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3821 2.0891 -2.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8240 2.8335 -2.6069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8413 3.9331 -0.7353 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1357 4.6293 2.3104 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2064 3.3602 1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5945 4.6207 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5581 1.4613 2.4677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1620 1.6302 2.1007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6022 2.7593 3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 9 1 0 0 0 0
2 15 1 0 0 0 0
2 57 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 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 10 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 35 1 0 0 0 0
6 36 1 0 0 0 0
7 9 1 0 0 0 0
7 12 2 0 0 0 0
8 37 1 0 0 0 0
8 38 1 0 0 0 0
8 39 1 0 0 0 0
9 11 2 0 0 0 0
10 14 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 15 1 0 0 0 0
12 42 1 0 0 0 0
13 15 2 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
16 46 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
19 50 1 0 0 0 0
19 51 1 0 0 0 0
20 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 22 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
22 23 2 0 0 0 0
22 58 1 0 0 0 0
23 24 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 59 1 0 0 0 0
24 60 1 0 0 0 0
25 27 1 0 0 0 0
25 61 1 0 0 0 0
25 62 1 0 0 0 0
26 63 1 0 0 0 0
26 64 1 0 0 0 0
26 65 1 0 0 0 0
27 28 2 0 0 0 0
27 66 1 0 0 0 0
28 29 1 0 0 0 0
28 30 1 0 0 0 0
29 67 1 0 0 0 0
29 68 1 0 0 0 0
29 69 1 0 0 0 0
30 70 1 0 0 0 0
30 71 1 0 0 0 0
30 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
4.2 InChl
InChI=1S/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
4.3 InChlKey
OTXNTMVVOOBZCV-WAZJVIJMSA-N
4.4 Canonical SMILES
CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
4.5 lsomeric SMILES
CC1=C(C=C2CC[C@@](OC2=C1C)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 红花 |
Safflower |
Flos Carthami |
7. 相关靶点
8. 相关疾病
