3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
87 91 0 1 0 0 0 0 0999 V2000
-6.9600 -0.3156 0.6268 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5907 -1.8783 -0.9532 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5436 0.5967 1.9402 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1655 -0.3370 0.0255 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.7231 -0.3224 0.0432 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9733 -0.8839 -1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5410 1.0645 0.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5168 0.9581 -0.3428 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0238 1.0464 0.0990 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3311 -1.4025 0.7315 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5818 -0.2472 -0.5843 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.3929 -1.2692 1.0094 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2487 2.1030 -0.7248 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6890 2.2522 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1200 -1.4913 0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9436 1.0495 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1102 0.0300 -0.5533 C 0 0 2 0 0 0 0 0 0 0 0 0
1.7815 2.1316 -0.6896 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8735 -1.5001 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6254 -0.3306 0.1203 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2006 1.5413 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4869 1.2158 1.5936 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1667 -0.3983 -2.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7927 2.1037 -0.4575 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9286 1.4942 1.7814 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9933 -0.8395 -1.4420 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3661 -0.1923 -1.7185 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1961 -2.2139 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8409 -1.1422 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1553 0.0630 -0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1931 -1.0216 0.6264 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3688 -0.4612 -0.2304 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2169 -0.2469 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5317 0.4339 0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4864 -1.5897 1.6875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9909 -0.3460 -2.0757 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0110 -1.9575 -1.2936 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8021 1.3582 1.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7114 0.8550 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7780 -2.3997 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3217 -1.1800 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9098 -2.2529 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2475 -0.8872 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2337 1.8347 -1.7859 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7588 3.0782 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6550 2.5874 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1680 3.0565 -0.7906 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7828 -1.6858 1.0538 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1887 -2.3848 -0.4300 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4660 -0.0946 0.4773 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8245 3.0931 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3200 2.3179 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9808 -2.3663 0.0842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3499 -1.8106 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6577 -0.5085 -0.9654 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4844 1.7357 -1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9189 2.0540 -0.2498 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1583 0.3926 2.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0696 2.1405 2.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5696 1.3060 1.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7229 0.2707 -2.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3327 -1.4192 -2.4425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1242 -0.1602 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8170 2.1492 -0.0705 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8537 1.8691 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3734 3.1104 -0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9269 1.4213 2.2275 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6201 2.5408 1.8810 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2524 0.9038 2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5482 -0.9995 -2.4285 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9322 -0.8573 -2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2727 0.7438 -2.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5093 -2.1435 0.2519 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9595 -2.7876 -1.3332 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2825 -2.8104 -0.8351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7196 0.7285 0.2729 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1374 -1.3208 1.6760 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5537 0.0062 0.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8957 -1.6834 0.1120 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7999 -1.1143 -0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3459 1.4174 0.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1086 -0.1663 -0.0959 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1558 0.6113 1.4998 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0153 -2.2859 1.0273 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0871 -1.4535 2.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5491 -2.0613 2.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1201 0.7089 2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 29 1 0 0 0 0
2 29 2 0 0 0 0
3 33 1 0 0 0 0
3 87 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 36 1 0 0 0 0
6 37 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 38 1 0 0 0 0
8 14 1 0 0 0 0
8 16 1 0 0 0 0
8 39 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
10 15 1 0 0 0 0
10 40 1 0 0 0 0
10 41 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
11 23 1 0 0 0 0
12 19 1 0 0 0 0
12 42 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 44 1 0 0 0 0
13 45 1 0 0 0 0
14 46 1 0 0 0 0
14 47 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 20 1 0 0 0 0
16 24 1 0 0 0 0
16 25 1 0 0 0 0
17 21 1 0 0 0 0
17 26 1 0 0 0 0
17 50 1 0 0 0 0
18 21 1 0 0 0 0
18 51 1 0 0 0 0
18 52 1 0 0 0 0
19 20 1 0 0 0 0
19 53 1 0 0 0 0
19 54 1 0 0 0 0
20 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 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 67 1 0 0 0 0
25 68 1 0 0 0 0
25 69 1 0 0 0 0
26 27 1 0 0 0 0
26 28 1 0 0 0 0
26 70 1 0 0 0 0
27 30 1 0 0 0 0
27 71 1 0 0 0 0
27 72 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
28 75 1 0 0 0 0
29 31 1 0 0 0 0
30 32 2 0 0 0 0
30 76 1 0 0 0 0
31 77 1 0 0 0 0
31 78 1 0 0 0 0
31 79 1 0 0 0 0
32 33 1 0 0 0 0
32 80 1 0 0 0 0
33 34 1 0 0 0 0
33 35 1 0 0 0 0
34 81 1 0 0 0 0
34 82 1 0 0 0 0
34 83 1 0 0 0 0
35 84 1 0 0 0 0
35 85 1 0 0 0 0
35 86 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,3R,6R,8S,11R,12S,15R,16R)-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl] acetate
4.2 InChl
InChI=1S/C32H52O3/c1-21(10-9-15-27(3,4)34)23-13-16-30(8)25-12-11-24-28(5,6)26(35-22(2)33)14-17-31(24)20-32(25,31)19-18-29(23,30)7/h9,15,21,23-26,34H,10-14,16-20H2,1-8H3/b15-9+/t21-,23-,24-,25-,26-,29-,30+,31-,32+/m1/s1
4.3 InChlKey
PFVNANMTCLAEEE-CHCOESLFSA-N
4.4 Canonical 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)OC(=O)C)C)C
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
