3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
93 97 0 1 0 0 0 0 0999 V2000
-7.7623 -0.7298 -0.8753 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 -0.3876 0.0422 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.6058 -0.4671 -0.0757 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.7474 -0.4561 -1.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3975 0.9820 0.3507 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4495 0.7538 0.3240 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.0359 0.8350 1.0782 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.3224 -1.6546 0.5042 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8259 -0.2418 0.3410 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.3321 -1.7667 0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 1.9470 1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6662 2.0732 0.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2137 -1.6184 0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8418 0.7649 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2234 -0.0157 0.9791 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8851 2.0700 0.9836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6781 -1.8104 -0.4837 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5492 -0.6023 -0.1356 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3181 1.5200 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2581 0.5517 2.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9271 -0.0446 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4261 -0.6120 0.2564 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.7135 1.0259 -1.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7307 1.8952 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7243 -0.2723 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2363 -2.1232 0.0915 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0298 -0.8652 0.4404 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.6555 -1.6381 -0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2419 -0.6045 1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3251 -0.3628 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5174 1.1356 -1.1927 C 0 0 0 0 0 0 0 0 0 0 0 0
8.5365 -1.2390 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3910 -1.2387 -1.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9107 1.4842 -1.7292 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4373 1.7123 -2.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7498 0.4236 -1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6586 -1.3693 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 1.4504 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6715 0.6072 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5818 -2.4977 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7188 -1.9265 1.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7573 -2.6442 -0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4769 -1.8530 1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9031 2.9366 1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6094 1.6107 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2532 2.8841 0.6997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4467 2.3647 -0.7764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5042 -1.9949 1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5822 -2.3656 -0.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2225 -0.4428 1.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6751 2.8239 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 2.5732 0.0153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 -1.8677 -1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1746 -2.7471 -0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7751 -0.6397 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9515 1.9766 0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7388 1.7865 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9687 -0.2587 2.7745 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6535 1.4385 3.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6615 0.2958 3.1283 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3559 0.9269 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0419 -0.1115 -1.7005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5422 -0.8059 -1.6871 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5147 -0.1805 -0.7438 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 1.9797 -2.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1511 0.2415 -2.4353 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6991 1.0760 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3410 2.8876 -0.0805 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8044 1.8233 1.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7485 1.8438 -0.2352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8368 0.8133 1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6207 -0.6472 2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1421 -2.6185 -0.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4997 -2.3741 -0.6697 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9589 -2.6014 1.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9298 -1.9565 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5993 -1.6109 -0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2854 -2.6653 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8648 -1.3408 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4007 0.4717 1.5034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0192 -1.0098 2.3616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4184 1.6551 -0.2328 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4175 -2.3215 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3351 -1.0668 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8725 -0.8326 -0.0822 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2484 -2.3027 -1.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5915 -0.9157 -3.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6951 1.1693 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1053 1.0177 -2.7007 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0108 2.5678 -1.8580 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4794 1.2787 -3.1193 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5659 2.7956 -2.2200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4341 1.5471 -1.7143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 28 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 36 1 0 0 0 0
4 37 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 38 1 0 0 0 0
6 12 1 0 0 0 0
6 14 1 0 0 0 0
6 39 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 40 1 0 0 0 0
8 41 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 42 1 0 0 0 0
10 43 1 0 0 0 0
11 12 1 0 0 0 0
11 44 1 0 0 0 0
11 45 1 0 0 0 0
12 46 1 0 0 0 0
12 47 1 0 0 0 0
13 48 1 0 0 0 0
13 49 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 50 1 0 0 0 0
16 19 1 0 0 0 0
16 51 1 0 0 0 0
16 52 1 0 0 0 0
17 18 1 0 0 0 0
17 53 1 0 0 0 0
17 54 1 0 0 0 0
18 55 1 0 0 0 0
19 56 1 0 0 0 0
19 57 1 0 0 0 0
20 58 1 0 0 0 0
20 59 1 0 0 0 0
20 60 1 0 0 0 0
21 61 1 0 0 0 0
21 62 1 0 0 0 0
21 63 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
22 64 1 0 0 0 0
23 65 1 0 0 0 0
23 66 1 0 0 0 0
23 67 1 0 0 0 0
24 68 1 0 0 0 0
24 69 1 0 0 0 0
24 70 1 0 0 0 0
25 27 1 0 0 0 0
25 71 1 0 0 0 0
25 72 1 0 0 0 0
26 73 1 0 0 0 0
26 74 1 0 0 0 0
26 75 1 0 0 0 0
27 29 1 0 0 0 0
27 30 1 0 0 0 0
27 76 1 0 0 0 0
28 77 1 0 0 0 0
28 78 1 0 0 0 0
28 79 1 0 0 0 0
29 32 1 0 0 0 0
29 80 1 0 0 0 0
29 81 1 0 0 0 0
30 31 1 0 0 0 0
30 33 2 0 0 0 0
31 34 1 0 0 0 0
31 35 1 0 0 0 0
31 82 1 0 0 0 0
32 83 1 0 0 0 0
32 84 1 0 0 0 0
32 85 1 0 0 0 0
33 86 1 0 0 0 0
33 87 1 0 0 0 0
34 88 1 0 0 0 0
34 89 1 0 0 0 0
34 90 1 0 0 0 0
35 91 1 0 0 0 0
35 92 1 0 0 0 0
35 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,3R,6S,12S,15R,16R)-15-[(2R,4S)-4-ethyl-6-methyl-5-methylideneheptan-2-yl]-6-methoxy-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane
4.2 InChl
InChI=1S/C34H58O/c1-11-25(24(5)22(2)3)20-23(4)26-14-16-32(9)28-13-12-27-30(6,7)29(35-10)15-17-33(27)21-34(28,33)19-18-31(26,32)8/h22-23,25-29H,5,11-21H2,1-4,6-10H3/t23-,25+,26-,27?,28?,29+,31-,32+,33-,34+/m1/s1
4.3 InChlKey
NRFWQVFPTVBADN-XTCVCUHCSA-N
4.4 Canonical SMILES
CC[C@@H](C[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34C2CCC5[C@]3(C4)CC[C@@H](C5(C)C)OC)C)C)C(=C)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
