3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
83 87 0 1 0 0 0 0 0999 V2000
6.2510 2.6394 -0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7550 -1.0378 -0.6962 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9646 -0.0747 -0.6582 C 0 0 2 0 0 0 0 0 0 0 0 0
3.1442 -1.5030 -1.1035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1653 -1.5249 0.6566 C 0 0 2 0 0 0 0 0 0 0 0 0
3.5285 0.3451 0.7113 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2800 -0.9504 0.8262 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7898 -1.1474 -1.9014 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1907 -1.4293 -0.3581 C 0 0 2 0 0 0 0 0 0 0 0 0
3.0241 1.0322 -1.6929 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0131 -1.2836 1.9255 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4397 -0.7994 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6757 -0.7755 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9743 0.9640 0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5896 -0.9613 0.1197 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0872 -1.4600 2.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 1.6162 -1.8216 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9521 2.0965 -0.4766 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.5668 -1.2606 1.6386 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1949 0.6122 0.9582 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2229 -2.9755 -0.5683 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8041 -1.5651 -0.5771 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3922 1.5930 1.9477 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0390 -0.1008 0.2447 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 -1.0154 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7261 -1.3012 -2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3183 0.5068 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6296 0.9957 0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8430 2.5162 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8134 2.9868 -1.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7737 3.2619 1.1900 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6381 -2.2402 -0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3559 -1.6739 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1077 -2.6164 0.5766 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8691 1.1479 1.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8285 -2.1856 -2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1340 -0.5525 -2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3154 1.8200 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7329 0.6838 -2.6876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0433 -2.2199 2.5002 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5230 -0.5833 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -0.4709 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0730 -1.6470 1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 0.3145 -1.6007 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 -1.0854 -2.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6358 0.1232 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8566 -0.9286 2.9643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8906 -2.5225 2.2205 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1036 0.8791 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4057 2.4539 -2.5304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3150 2.9205 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 -2.1609 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0058 -0.4247 2.1949 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3323 1.0774 0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1732 1.0947 1.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3340 0.9145 1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6455 -3.5043 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8150 -3.2611 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 -3.4082 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8382 -2.6507 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6605 2.3386 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4879 0.8426 2.7383 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3664 2.0890 1.8805 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8045 -0.6331 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0292 0.3518 0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1375 -0.8481 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4876 3.1841 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9670 -1.4929 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2500 -1.3302 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4205 -0.2752 -2.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 -1.4513 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0663 -2.0025 -2.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4900 0.9922 0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2668 0.8092 -1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6610 0.7117 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4677 0.4800 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8261 2.7553 0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5010 2.3967 -1.6826 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1276 4.0345 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8135 2.9234 -1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7306 2.8980 2.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0101 4.3313 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7767 3.1678 0.7486 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 1 0 0 0 0
28 75 1 0 0 0 0
28 76 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 77 1 0 0 0 0
30 78 1 0 0 0 0
30 79 1 0 0 0 0
30 80 1 0 0 0 0
31 81 1 0 0 0 0
31 82 1 0 0 0 0
31 83 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-methylheptan-2-yl]pentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C30H52O/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/h20-25,31H,8-19H2,1-7H3/t21-,22-,23+,24+,25+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
YABASAWVVRQMEU-YBXTVTTCSA-N
4.4 Canonical SMILES
CC(C)CCCC(C)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](CCCC(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 |
| 鞭柱唐松草 |
- |
- |
| 灯台叶 |
Folium Wrightiae Laevis |
- |
| 豆油 |
Soybean Oil |
Glycine max |
| 断血流 |
Clinopodium Herb |
Herba Clinopodii |
| 枸杞子 |
fruit of Chinese Wolfberry |
Fructus Lycii |
| 挂金灯 |
Franchet Groundcherry |
Physalis alkekengi var. franchetii |
| 火殃勒 |
Ancients Euphorbia |
Euphorbia antiquorum |
| 锦灯笼 |
Calyx Seu Fructus Physalis |
- |
| 射干 |
Blackberrylily Rhizome |
Rhizoma Belamcandae |
| 水龙骨 |
Japanese Polypody |
Polypodium niponicum |
7. 相关靶点
8. 相关疾病
