3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
96 97 0 1 0 0 0 0 0999 V2000
11.8843 -0.2587 1.3473 C 0 0 0 0 0 0 0 0 0 0 0 0
11.0632 0.2343 0.1020 C 0 0 2 0 0 0 0 0 0 0 0 0
13.3911 -0.1847 1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
13.8408 1.2263 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6335 1.4930 -0.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.4761 -0.5875 1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5366 -1.7286 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
11.6013 0.5823 2.6147 C 0 0 0 0 0 0 0 0 0 0 0 0
12.8807 1.9245 -0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8891 -1.2128 1.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5960 0.3637 0.4155 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.7863 -0.3839 0.6595 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.9118 -0.1044 0.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
-13.1752 -0.2786 -0.7296 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6868 0.0059 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7873 2.2112 -1.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.5929 -1.6865 2.3599 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.5618 0.6060 2.6989 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6435 -0.3732 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.5014 0.2476 0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.2097 0.4161 -2.1194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1998 -0.3097 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0118 1.3152 -0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7184 0.6899 1.0907 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6041 1.6809 -0.3316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3948 -1.1371 -0.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3561 3.1591 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5740 0.8213 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9526 -1.2477 -0.5477 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1567 1.1154 -0.5093 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2414 -2.1088 -1.2944 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7943 -2.2577 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1317 0.2554 -0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7007 0.5452 -0.6877 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3269 -3.6844 -1.3404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9077 -1.2506 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7910 -0.4409 -0.8205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3911 2.0111 -0.5345 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4643 -1.3638 -1.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 -0.3048 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1743 -0.5412 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0007 -0.5428 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
13.6040 -0.8593 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8205 1.1649 0.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
13.9766 1.8354 1.5267 H 0 0 0 0 0 0 0 0 0 0 0 0
11.7165 -2.3768 0.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4872 -1.8435 1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
12.1489 -2.1046 2.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
10.5942 0.4005 3.0058 H 0 0 0 0 0 0 0 0 0 0 0 0
11.6941 1.6571 2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0
12.3026 0.3233 3.4168 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8063 -2.2230 1.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3683 -1.3320 2.5409 H 0 0 0 0 0 0 0 0 0 0 0 0
13.2533 2.8237 -0.7709 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3217 1.1192 1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0
-14.7778 -0.8459 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.9374 0.6162 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7080 0.5093 -1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.3502 -1.2169 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9193 2.6792 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
11.3438 3.0025 -2.0818 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4376 1.5108 -2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6346 -1.2946 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0903 -2.1284 3.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.3875 -2.4965 1.6504 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.5673 1.0015 2.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.1489 1.4326 2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.0257 0.3079 3.6461 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9637 -1.1072 -0.9174 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8212 -0.4213 0.8756 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1572 0.1869 -2.3034 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7589 -0.1427 -2.8871 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.3960 1.4808 -2.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6741 2.0291 -0.7719 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6356 0.6955 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1573 0.4756 2.0717 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9994 1.7067 0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8514 -1.8176 -1.3527 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4740 3.3820 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2391 3.6244 -1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1921 3.6571 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8029 -0.2401 -0.5564 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4328 -0.6122 0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9233 2.1739 -0.4476 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7489 -2.7672 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3843 -0.8030 -0.7108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1241 -4.3909 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5003 -3.9110 -0.6596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0157 -3.9017 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2900 -0.2320 -1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1555 -1.4653 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8232 2.5916 -1.3577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3200 2.2269 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7704 2.3977 0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0284 -2.3558 -1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0799 0.6889 -0.8173 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
2 5 1 0 0 0 0
2 11 1 0 0 0 0
2 41 1 0 0 0 0
3 4 1 0 0 0 0
3 42 1 0 0 0 0
3 43 1 0 0 0 0
4 9 1 0 0 0 0
4 44 1 0 0 0 0
4 45 1 0 0 0 0
5 9 2 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 46 1 0 0 0 0
7 47 1 0 0 0 0
7 48 1 0 0 0 0
8 49 1 0 0 0 0
8 50 1 0 0 0 0
8 51 1 0 0 0 0
9 54 1 0 0 0 0
10 12 1 0 0 0 0
10 52 1 0 0 0 0
10 53 1 0 0 0 0
11 19 2 0 0 0 0
11 55 1 0 0 0 0
12 14 1 0 0 0 0
12 56 1 0 0 0 0
12 57 1 0 0 0 0
13 15 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 58 1 0 0 0 0
14 59 1 0 0 0 0
15 21 1 0 0 0 0
16 60 1 0 0 0 0
16 61 1 0 0 0 0
16 62 1 0 0 0 0
17 63 1 0 0 0 0
17 64 1 0 0 0 0
17 65 1 0 0 0 0
18 66 1 0 0 0 0
18 67 1 0 0 0 0
18 68 1 0 0 0 0
19 22 1 0 0 0 0
19 69 1 0 0 0 0
20 23 2 0 0 0 0
20 70 1 0 0 0 0
21 71 1 0 0 0 0
21 72 1 0 0 0 0
21 73 1 0 0 0 0
22 24 1 0 0 0 0
22 26 2 0 0 0 0
23 25 1 0 0 0 0
23 74 1 0 0 0 0
24 75 1 0 0 0 0
24 76 1 0 0 0 0
24 77 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 78 1 0 0 0 0
27 79 1 0 0 0 0
27 80 1 0 0 0 0
27 81 1 0 0 0 0
28 30 1 0 0 0 0
28 82 1 0 0 0 0
29 31 2 0 0 0 0
29 83 1 0 0 0 0
30 33 2 0 0 0 0
30 84 1 0 0 0 0
31 32 1 0 0 0 0
31 85 1 0 0 0 0
32 35 1 0 0 0 0
32 36 2 0 0 0 0
33 34 1 0 0 0 0
33 86 1 0 0 0 0
34 37 2 0 0 0 0
34 38 1 0 0 0 0
35 87 1 0 0 0 0
35 88 1 0 0 0 0
35 89 1 0 0 0 0
36 39 1 0 0 0 0
36 90 1 0 0 0 0
37 40 1 0 0 0 0
37 91 1 0 0 0 0
38 92 1 0 0 0 0
38 93 1 0 0 0 0
38 94 1 0 0 0 0
39 40 2 0 0 0 0
39 95 1 0 0 0 0
40 96 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene
4.2 InChl
InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-23,25-28,37H,15-16,24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+/t37-/m0/s1
4.3 InChlKey
ANVAOWXLWRTKGA-NTXLUARGSA-N
4.4 Canonical SMILES
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2C(=CCCC2(C)C)C)C)C
4.5 lsomeric SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@H]2C(=CCCC2(C)C)C)/C)/C
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 |
| 白果 |
Ginkgo seed |
Semen Ginkgo |
| 扁豆 |
Niger Bean |
Lablab niger |
| 茶叶 |
Common Tea |
Camellia sinensis [Syn. Thea sinensis] |
| 陈皮 |
Dried Tangerine Peel |
Pericarpium Citri Reticulatae |
| 冬瓜子 |
Benincasae Semen |
- |
| 断血流 |
Clinopodium Herb |
Herba Clinopodii |
| 多花水仙 |
Polyanthus Narcissus |
Narcissus tazetta |
| 番茄 |
Tomato |
Lycopersicon esculentum |
| 茯神 |
Indian Bread with Pine |
Poria |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
7. 相关靶点
8. 相关疾病
