3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 1 0 0 0 0 0999 V2000
-4.2411 2.4321 -1.1923 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2636 2.2184 0.9543 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3826 -2.1026 -2.6348 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2156 -1.0734 -0.4463 N 0 0 2 0 0 0 0 0 0 0 0 0
-0.2834 0.2940 0.0054 C 0 0 2 0 0 0 0 0 0 0 0 0
0.5288 1.6147 -0.0941 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0541 -0.2132 0.2519 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8967 1.2857 0.5256 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6191 0.4618 0.7473 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6746 -0.7304 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3165 -0.8130 0.9286 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4371 1.6733 0.2372 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.1481 2.8014 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5672 -0.0261 0.4196 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.5901 2.9652 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3001 1.3598 -1.0245 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0755 2.0746 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4807 -0.8122 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1033 0.0366 -0.8410 C 0 0 2 0 0 0 0 0 0 0 0 0
3.4637 -2.3218 0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3678 1.4891 0.5264 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2564 -0.7100 2.4731 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9603 -0.3573 -1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8317 -2.6037 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0988 -1.8574 -1.2611 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.3396 0.1451 0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9425 -2.3505 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5157 1.2703 -2.3504 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2749 -2.3914 0.3561 C 0 0 2 0 0 0 0 0 0 0 0 0
-6.1389 -1.1606 0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1080 -2.5984 1.8628 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4645 -0.0643 -1.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 1.8540 -1.1593 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1428 -0.3542 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8358 1.4580 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3653 0.6763 1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5477 -0.7384 1.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4893 -1.7422 0.2821 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 1.8936 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4112 3.7214 0.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1369 2.6755 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4208 -0.2821 1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0636 3.7513 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5849 3.3605 -0.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0024 3.1224 0.2949 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1154 2.0513 -1.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8427 -1.6713 1.0291 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1609 -0.7034 1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5081 -0.2094 -1.8349 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5433 -2.8623 0.8422 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 -2.7584 1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4063 -1.2657 2.8813 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1608 -1.1342 2.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1878 0.3226 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2381 0.0557 -1.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9072 0.1400 -1.2777 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9828 -3.6811 -1.0028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0066 -2.3379 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9443 -2.2438 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0558 0.3956 1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0012 0.9490 -0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2806 -3.1579 -0.0844 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1683 -2.6019 -1.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2105 1.2149 -3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8744 0.3906 -2.4128 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9081 2.1582 -2.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8232 -3.2727 -0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9821 -1.0952 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5757 -1.2795 -0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8092 2.2211 -1.9529 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8125 -1.6890 2.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0608 -2.9165 2.3017 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3724 -3.3808 2.0749 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1994 -1.6233 -2.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 70 1 0 0 0 0
2 21 2 0 0 0 0
3 25 1 0 0 0 0
3 74 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
4 27 1 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 32 1 0 0 0 0
6 8 1 0 0 0 0
6 13 1 0 0 0 0
6 33 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 34 1 0 0 0 0
8 17 1 0 0 0 0
8 35 1 0 0 0 0
9 12 1 0 0 0 0
9 18 1 0 0 0 0
9 36 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
11 22 1 0 0 0 0
12 15 1 0 0 0 0
12 16 1 0 0 0 0
12 39 1 0 0 0 0
13 15 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 21 1 0 0 0 0
14 23 1 0 0 0 0
14 42 1 0 0 0 0
15 43 1 0 0 0 0
15 44 1 0 0 0 0
16 19 1 0 0 0 0
16 28 1 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 26 1 0 0 0 0
19 49 1 0 0 0 0
20 24 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 25 1 0 0 0 0
23 55 1 0 0 0 0
23 56 1 0 0 0 0
24 25 1 0 0 0 0
24 57 1 0 0 0 0
24 58 1 0 0 0 0
25 59 1 0 0 0 0
26 30 1 0 0 0 0
26 60 1 0 0 0 0
26 61 1 0 0 0 0
27 29 1 0 0 0 0
27 62 1 0 0 0 0
27 63 1 0 0 0 0
28 64 1 0 0 0 0
28 65 1 0 0 0 0
28 66 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
29 67 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
31 73 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,6S,9S,10S,11R,14S,15S,18R,20R,23R,24S)-10,20-dihydroxy-6,10,23-trimethyl-4-azahexacyclo[12.11.0.02,11.04,9.015,24.018,23]pentacosan-17-one
4.2 InChl
InChI=1S/C27H43NO3/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2/h15-23,25,29,31H,4-14H2,1-3H3/t15-,16+,17+,18+,19-,20-,21+,22-,23-,25-,26+,27-/m0/s1
4.3 InChlKey
IQDIERHFZVCNRZ-JAZJBWCASA-N
4.4 Canonical SMILES
CC1CCC2C(C3CCC4C(C3CN2C1)CC5C4CC(=O)C6C5(CCC(C6)O)C)(C)O
4.5 lsomeric SMILES
C[C@H]1CC[C@H]2[C@@]([C@@H]3CC[C@@H]4[C@H]([C@@H]3CN2C1)C[C@H]5[C@H]4CC(=O)[C@H]6[C@@]5(CC[C@H](C6)O)C)(C)O
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
