3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
81 85 0 1 0 0 0 0 0999 V2000
-7.4697 -0.5516 0.6933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7216 -0.5363 -0.0262 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2460 -0.4873 0.2769 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7436 -1.0947 -1.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0117 0.7534 -0.5160 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9594 0.8737 0.2926 C 0 0 1 0 0 0 0 0 0 0 0 0
0.4942 0.7788 -0.1472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8838 -1.5616 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1373 -0.5966 -0.5222 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.8603 -1.4483 1.2821 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7687 2.0232 -0.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2317 1.9448 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6222 -1.6590 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4933 0.7283 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6522 -0.2773 -0.4026 C 0 0 2 0 0 0 0 0 0 0 0 0
1.3506 1.7479 -0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3484 -1.6370 1.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0971 -0.3031 0.9926 C 0 0 2 0 0 0 0 0 0 0 0 0
2.7722 1.1536 -0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6815 1.1906 1.3460 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8270 -1.0826 -1.9701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6253 -1.2517 -1.0567 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2132 2.0814 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7716 0.3060 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0998 -0.8464 -0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4013 -2.6619 -0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5685 -0.8112 0.6153 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0260 -0.4683 0.7495 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5986 0.7500 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0917 0.8824 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8716 2.0608 0.6878 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9178 -0.5711 -1.9380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8052 -2.1710 -1.1298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0627 0.7393 -1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8901 1.2186 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3007 -2.5674 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0045 -1.3455 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7108 -1.0532 2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3860 -2.4344 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3043 2.8986 -0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7331 2.1781 0.9792 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 2.9265 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2940 1.7454 -1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1633 -1.6094 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8050 -2.6697 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8997 -0.2352 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3458 2.7733 -0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9890 1.8031 -2.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4985 -2.1654 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7819 -2.2907 1.7779 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0655 0.1261 2.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1824 1.1671 -1.9893 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4339 1.7585 -0.3437 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0501 0.6132 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7108 1.0886 1.6985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 2.2461 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2990 -2.0390 -2.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2386 -1.2495 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1627 -0.3671 -2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4693 -1.2813 -2.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3002 1.9773 0.1161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0031 2.4825 1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9049 2.8304 -0.5284 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3604 -0.6787 -1.7056 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8481 0.2586 -1.6717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3512 1.0218 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8107 -1.1669 1.3647 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2783 0.1321 -1.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7351 -1.5501 -1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2749 -2.6679 0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5515 -3.1666 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2634 -3.3014 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4119 -1.7845 1.0939 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9805 -0.0933 1.1958 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6777 -1.3390 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5931 -0.0886 1.0039 H 0 0 0 0 0 0 0 0 0 0 0 0
9.5125 1.4106 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3337 1.4472 1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2368 2.6330 -0.1714 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7927 1.9388 0.5641 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0358 2.6528 1.5940 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 67 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 8 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 10 1 0 0 0 0
4 32 1 0 0 0 0
4 33 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 34 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 35 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 13 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 13 1 0 0 0 0
9 15 1 0 0 0 0
9 21 1 0 0 0 0
10 17 1 0 0 0 0
10 38 1 0 0 0 0
10 39 1 0 0 0 0
11 12 1 0 0 0 0
11 40 1 0 0 0 0
11 41 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 18 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 19 1 0 0 0 0
15 22 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 18 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
20 56 1 0 0 0 0
21 57 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 60 1 0 0 0 0
23 61 1 0 0 0 0
23 62 1 0 0 0 0
23 63 1 0 0 0 0
24 64 1 0 0 0 0
24 65 1 0 0 0 0
24 66 1 0 0 0 0
25 27 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 70 1 0 0 0 0
26 71 1 0 0 0 0
26 72 1 0 0 0 0
27 28 1 0 0 0 0
27 73 1 0 0 0 0
27 74 1 0 0 0 0
28 29 2 0 0 0 0
28 75 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 76 1 0 0 0 0
30 77 1 0 0 0 0
30 78 1 0 0 0 0
31 79 1 0 0 0 0
31 80 1 0 0 0 0
31 81 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,8R,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-[(2R)-6-methylhept-5-en-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C30H50O/c1-20(2)9-8-10-21(3)22-13-15-28(7)24-12-11-23-26(4,5)25(31)14-16-29(23)19-30(24,29)18-17-27(22,28)6/h9,21-25,31H,8,10-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
ONQRKEUAIJMULO-YBXTVTTCSA-N
4.4 Canonical SMILES
CC(CCC=C(C)C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)O)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 |
| 半夏 |
tuber of Pinellia |
Rhizoma Pinelliae |
| 楮实子 |
Broussonetiae Fructus |
- |
| 大蓟 |
Peking spurge root |
Radix euphorbiae pekinensis |
| 大蓟 |
Peking Euphorbia |
Euphorbia pekinensis |
| 豆油 |
Soybean Oil |
Glycine max |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 挂金灯 |
Franchet Groundcherry |
Physalis alkekengi var. franchetii |
| 荷叶 |
Lotus leaf |
Folium Nelumbinis |
| 黑大豆 |
Black Soyabean |
Glycine max |
| 火殃勒 |
Ancients Euphorbia |
Euphorbia antiquorum |
7. 相关靶点
8. 相关疾病
