3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
73 74 0 1 0 0 0 0 0999 V2000
3.4328 -0.4158 1.4442 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9504 -1.8953 -1.0807 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8068 -3.2715 0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8652 3.5416 -2.1278 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6962 -1.7990 1.1421 C 0 0 2 0 0 0 0 0 0 0 0 0
5.0685 -1.9852 0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5425 -2.3510 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1833 -1.1608 -0.7996 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6990 -2.5303 2.4925 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1131 -1.2220 -0.1275 C 0 0 1 0 0 0 0 0 0 0 0 0
1.1650 -2.1002 0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6692 0.2285 -0.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7105 -1.8814 -0.2647 C 0 0 2 0 0 0 0 0 0 0 0 0
3.8314 0.5136 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0757 -1.7742 -1.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0563 0.2796 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7183 -2.4888 -1.7900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0391 -2.5843 0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6205 -1.9099 -0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3650 1.8154 0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7190 -1.4381 1.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0037 1.2552 -1.4578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1680 1.1469 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7132 2.8321 -0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5293 2.5515 -1.2562 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2435 -0.4825 -1.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4960 2.1483 1.8942 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1183 2.5656 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5104 3.6778 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1334 3.7030 1.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3555 5.0312 -0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2642 -3.0416 0.2561 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8536 -1.6493 1.1669 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6833 -3.4263 0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5478 -1.8799 -0.6989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6151 -1.6240 -1.6140 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2348 -1.1288 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8228 -2.2833 3.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5608 -2.2162 3.0943 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7542 -3.6168 2.3677 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0714 -2.6345 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0222 -1.0425 1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0418 -1.4366 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7461 -2.2347 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9558 -0.7266 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0812 0.6778 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 0.3943 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3935 -2.4254 -2.8369 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8385 -3.5603 -1.5904 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2464 -3.6220 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9236 -2.4996 1.4459 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0586 -1.0776 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6824 -0.9233 1.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6415 1.0366 -2.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1394 0.7719 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5060 1.0811 1.4349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3530 3.8469 -0.0127 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8379 -1.5013 -1.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7242 -0.1784 -0.8234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0010 0.2033 -0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1774 -0.3364 -2.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9215 -3.5782 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0170 1.9268 2.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2228 3.2088 1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5661 1.5714 1.8533 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6821 2.6788 -1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4347 3.1700 -2.8233 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 4.2096 2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0801 4.2536 1.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3590 2.7154 2.3243 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3331 5.5106 -0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8945 4.9739 -1.0801 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7242 5.6740 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 58 1 0 0 0 0
3 13 1 0 0 0 0
3 62 1 0 0 0 0
4 25 1 0 0 0 0
4 67 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 8 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
7 35 1 0 0 0 0
8 12 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 13 1 0 0 0 0
10 16 1 0 0 0 0
10 21 1 0 0 0 0
11 18 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 2 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 20 1 0 0 0 0
15 17 1 0 0 0 0
15 44 1 0 0 0 0
15 45 1 0 0 0 0
16 23 1 0 0 0 0
16 46 1 0 0 0 0
16 47 1 0 0 0 0
17 19 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 2 0 0 0 0
18 50 1 0 0 0 0
19 26 1 0 0 0 0
20 24 2 0 0 0 0
20 27 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
21 53 1 0 0 0 0
22 25 2 0 0 0 0
22 54 1 0 0 0 0
23 28 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
26 59 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
28 29 2 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
30 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(6R,7S,10E)-13-[(2S)-6-hydroxy-2,8-dimethyl-3,4-dihydrochromen-2-yl]-2,6,10-trimethyltrideca-2,10-diene-6,7-diol
4.2 InChl
InChI=1S/C27H42O4/c1-19(2)9-7-15-27(6,30)24(29)12-11-20(3)10-8-14-26(5)16-13-22-18-23(28)17-21(4)25(22)31-26/h9-10,17-18,24,28-30H,7-8,11-16H2,1-6H3/b20-10+/t24-,26-,27+/m0/s1
4.3 InChlKey
RZMCBUAMLNLMDJ-ZGKVOQMCSA-N
4.4 Canonical SMILES
CC1=CC(=CC2=C1O[C@@](CC2)(C)CC/C=C(\C)/CC[C@@H]([C@@](C)(CCC=C(C)C)O)O)O
4.5 lsomeric SMILES
-
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
