3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
94 98 0 1 0 0 0 0 0999 V2000
2.5560 -4.1356 0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8572 -3.4042 -1.2749 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5812 -4.8482 0.9297 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.3455 2.8091 -1.2147 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3883 -0.0254 -0.8845 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8235 3.6319 0.9566 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7688 1.6960 -0.1059 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 1.5145 0.6299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4990 -3.1168 0.2680 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4984 -1.9434 0.0846 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9601 -2.8390 0.6831 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.8436 -2.7179 -0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.2510 -4.1445 1.1541 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7264 -3.7362 1.1255 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4959 -0.8726 1.1960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7524 -2.2097 -0.4612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1077 -2.0640 2.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7512 0.0219 1.1765 C 0 0 2 0 0 0 0 0 0 0 0 0
1.9401 -0.5477 1.9607 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1211 -1.8899 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2438 -2.1297 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 -2.9943 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0654 -1.5522 -1.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3658 -2.4163 -2.9107 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4341 1.3971 1.7064 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1844 -0.8099 -1.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8461 -2.3300 -2.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5656 2.5551 0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0150 1.5788 2.9686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9812 2.7929 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5119 1.0988 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6676 2.2864 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0507 3.6787 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9793 2.8380 -0.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9218 1.2751 -0.8696 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2065 4.3937 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1159 2.7025 -1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6758 2.6969 1.4603 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0848 2.2384 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3216 4.2432 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2792 3.4113 -1.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3156 1.8672 -1.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 -3.6715 -0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2831 -1.4589 -0.8768 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1018 -5.1651 0.7810 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1028 -4.1359 2.1898 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9925 -3.2744 2.0841 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6248 -1.3327 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3678 -0.2281 1.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4052 -1.1924 -0.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0865 -2.2683 2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4070 -2.4704 2.7401 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0410 0.1334 0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9195 -0.2256 3.0100 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8553 -0.0917 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9912 -2.5485 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2374 -1.4408 1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6523 -3.1222 0.1152 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4216 -1.5082 0.7741 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5077 -2.9313 -2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7946 -4.0535 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3473 -4.0428 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 -4.0208 -1.2674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7879 -0.5028 -1.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1295 -1.5658 -0.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2394 -3.0358 -3.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9940 -1.4147 -3.1608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -5.4787 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1989 -1.2809 -2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3065 -0.1569 -1.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3961 -1.8493 -3.3689 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2546 -3.3422 -2.4433 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0720 2.3634 -0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1808 3.4803 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2257 2.5685 3.3428 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1091 0.7509 3.6584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1946 -0.3675 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5833 4.1430 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2724 1.5936 -1.5328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9128 2.5185 0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2237 0.2683 -0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6664 1.2426 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2404 5.0416 1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0966 2.0571 -2.4740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4364 2.5346 2.2309 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 3.5758 0.8594 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7347 2.9177 1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7776 3.2607 -0.9231 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3562 2.2801 0.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2355 4.7843 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1591 3.3103 -1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6760 0.8694 -1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0923 1.8900 -2.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.1159 2.5492 -1.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 62 1 0 0 0 0
2 12 1 0 0 0 0
2 63 1 0 0 0 0
3 14 1 0 0 0 0
3 68 1 0 0 0 0
4 42 1 0 0 0 0
4 94 1 0 0 0 0
5 26 1 0 0 0 0
5 31 1 0 0 0 0
5 77 1 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
6 78 1 0 0 0 0
7 31 1 0 0 0 0
7 35 1 0 0 0 0
7 80 1 0 0 0 0
8 31 2 0 0 0 0
8 38 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
9 43 1 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
10 44 1 0 0 0 0
11 16 1 0 0 0 0
11 17 1 0 0 0 0
12 14 1 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 45 1 0 0 0 0
13 46 1 0 0 0 0
14 47 1 0 0 0 0
15 18 1 0 0 0 0
15 48 1 0 0 0 0
15 49 1 0 0 0 0
16 21 1 0 0 0 0
16 22 1 0 0 0 0
16 50 1 0 0 0 0
17 19 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
18 53 1 0 0 0 0
19 54 1 0 0 0 0
19 55 1 0 0 0 0
20 26 1 0 0 0 0
20 56 1 0 0 0 0
20 57 1 0 0 0 0
21 23 1 0 0 0 0
21 58 1 0 0 0 0
21 59 1 0 0 0 0
22 24 1 0 0 0 0
22 60 1 0 0 0 0
22 61 1 0 0 0 0
23 27 1 0 0 0 0
23 64 1 0 0 0 0
23 65 1 0 0 0 0
24 27 1 0 0 0 0
24 66 1 0 0 0 0
24 67 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 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
28 30 1 0 0 0 0
28 73 1 0 0 0 0
28 74 1 0 0 0 0
29 75 1 0 0 0 0
29 76 1 0 0 0 0
30 32 2 0 0 0 0
32 34 1 0 0 0 0
32 79 1 0 0 0 0
33 34 1 0 0 0 0
33 36 2 0 0 0 0
34 37 2 0 0 0 0
35 39 1 0 0 0 0
35 81 1 0 0 0 0
35 82 1 0 0 0 0
36 40 1 0 0 0 0
36 83 1 0 0 0 0
37 41 1 0 0 0 0
37 84 1 0 0 0 0
38 85 1 0 0 0 0
38 86 1 0 0 0 0
38 87 1 0 0 0 0
39 42 1 0 0 0 0
39 88 1 0 0 0 0
39 89 1 0 0 0 0
40 41 2 0 0 0 0
40 90 1 0 0 0 0
41 91 1 0 0 0 0
42 92 1 0 0 0 0
42 93 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[(1R,2S,3aS,4S,7S,8aS)-4-cyclohexyl-1,2,4-trihydroxy-7-[3-(1H-indol-2-yl)prop-1-en-2-yl]-2,3,3a,5,6,7,8,8a-octahydroazulen-1-yl]ethyl]-3-(3-hydroxypropyl)-2-methylguanidine
4.2 InChl
InChI=1S/C34H52N4O4/c1-23(19-27-20-25-9-6-7-12-30(25)38-27)24-13-14-33(41,26-10-4-3-5-11-26)29-22-31(40)34(42,28(29)21-24)15-17-37-32(35-2)36-16-8-18-39/h6-7,9,12,20,24,26,28-29,31,38-42H,1,3-5,8,10-11,13-19,21-22H2,2H3,(H2,35,36,37)/t24-,28-,29-,31-,33-,34+/m0/s1
4.3 InChlKey
HIXSPHWRZVZABM-AGAKZKEBSA-N
4.4 Canonical SMILES
CN=C(NCCCO)NCC[C@]1([C@H]2C[C@H](CC[C@@]([C@H]2C[C@@H]1O)(C3CCCCC3)O)C(=C)CC4=CC5=CC=CC=C5N4)O
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
