3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
82 86 0 1 0 0 0 0 0999 V2000
-7.4210 -0.3205 -1.2993 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9493 -1.7796 -0.4934 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7823 0.4991 -0.2541 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.2666 0.1673 -0.5783 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.8943 1.5056 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1468 -0.0849 1.0351 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.9936 -0.8943 0.2620 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3892 -0.2591 0.9135 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8523 0.7884 -1.4414 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0085 1.0494 0.3216 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.7572 0.1687 -2.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8739 -1.3465 1.5193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3727 -1.0911 1.6523 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6142 1.1553 -1.1511 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 -0.6762 0.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5228 0.8249 0.5815 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1376 -0.3610 2.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2629 0.3997 -2.0753 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0281 -0.6214 -1.2316 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5613 0.1547 1.9733 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7278 -1.5521 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5534 2.3596 1.0325 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4348 2.0434 0.4934 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2605 -1.8690 0.9372 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9742 0.5962 1.0178 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9134 1.6908 0.7573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3034 2.6982 -0.8861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4585 0.6870 -0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0063 -0.4835 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5715 -1.5377 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8116 -2.8532 -0.5971 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4715 -1.0581 -2.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1738 1.7318 1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9535 2.3824 -0.6364 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3137 0.6575 1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8189 -1.8444 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2669 1.5985 -2.0544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8621 -0.0946 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5069 -0.7923 -2.4829 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2745 0.9460 -2.6179 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4743 -1.6527 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7259 -2.1845 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8203 -1.9598 2.1465 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5457 -0.2279 2.3032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2528 0.5129 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7718 2.1674 -1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8843 0.0925 -0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1591 -1.3786 2.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6679 0.2681 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5052 1.4174 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6032 0.3438 -3.1169 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8958 -1.6135 -1.6834 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8603 0.8502 2.7655 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2774 -0.6747 1.9767 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1802 -1.6175 -0.8344 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7901 -1.6502 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4742 -2.4488 0.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7983 2.3582 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0109 3.2536 0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5219 2.5320 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1606 2.7867 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0428 -1.9119 2.0094 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3496 -1.7963 0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9516 -2.8211 0.4916 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6420 0.5695 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5762 1.5076 0.5650 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0652 0.7004 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6802 -0.3350 -2.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0333 1.3340 1.7872 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5222 2.6013 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1474 3.3738 -1.0721 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2896 1.9679 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4179 3.3301 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4118 0.9809 -1.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0524 -0.7220 1.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9181 -3.2264 0.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2189 -3.6325 -1.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7436 -2.7423 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9090 -1.8092 -2.9036 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4371 -0.9001 -2.5587 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0552 -0.1458 -2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4267 -0.9361 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 68 1 0 0 0 0
2 30 1 0 0 0 0
2 82 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
6 35 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 36 1 0 0 0 0
8 10 1 0 0 0 0
8 17 1 0 0 0 0
8 21 1 0 0 0 0
9 14 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 22 1 0 0 0 0
11 18 1 0 0 0 0
11 39 1 0 0 0 0
11 40 1 0 0 0 0
12 13 1 0 0 0 0
12 41 1 0 0 0 0
12 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
15 25 1 0 0 0 0
16 20 1 0 0 0 0
16 23 1 0 0 0 0
16 47 1 0 0 0 0
17 20 1 0 0 0 0
17 48 1 0 0 0 0
17 49 1 0 0 0 0
18 19 1 0 0 0 0
18 50 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
20 53 1 0 0 0 0
20 54 1 0 0 0 0
21 55 1 0 0 0 0
21 56 1 0 0 0 0
21 57 1 0 0 0 0
22 58 1 0 0 0 0
22 59 1 0 0 0 0
22 60 1 0 0 0 0
23 26 1 0 0 0 0
23 27 1 0 0 0 0
23 61 1 0 0 0 0
24 62 1 0 0 0 0
24 63 1 0 0 0 0
24 64 1 0 0 0 0
25 65 1 0 0 0 0
25 66 1 0 0 0 0
25 67 1 0 0 0 0
26 28 1 0 0 0 0
26 69 1 0 0 0 0
26 70 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
27 73 1 0 0 0 0
28 29 2 0 0 0 0
28 74 1 0 0 0 0
29 30 1 0 0 0 0
29 75 1 0 0 0 0
30 31 1 0 0 0 0
30 32 1 0 0 0 0
31 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
32 79 1 0 0 0 0
32 80 1 0 0 0 0
32 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)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-ol
4.2 InChl
InChI=1S/C30H50O2/c1-20(9-8-14-25(2,3)32)21-12-15-28(7)23-11-10-22-26(4,5)24(31)13-16-29(22)19-30(23,29)18-17-27(21,28)6/h8,14,20-24,31-32H,9-13,15-19H2,1-7H3/b14-8+/t20-,21-,22+,23+,24+,27-,28+,29-,30+/m1/s1
4.3 InChlKey
JSPGKOBNHWTKNT-CPGXJQKCSA-N
4.4 Canonical SMILES
CC(CC=CC(C)(C)O)C1CCC2(C1(CCC34C2CCC5C3(C4)CCC(C5(C)C)O)C)C
4.5 lsomeric SMILES
C[C@H](C/C=C/C(C)(C)O)[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
7. 相关靶点
8. 相关疾病
